smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(C1CCN1)C1=CSN=C1C#C | C#Cc1nscc1C(N)C1CCN1 | false | CCC1CCCC1C(C)C1CCC1 | c1nscc1CC1CCN1 | 193.275 | 53.3851 | 0.4861 | 4 | 2 | 24 | 50.94 |
NCC1C2CN1C1=C(N)SC(O)=C21 | NCC1C2CN1c1c(N)sc(O)c12 | false | CCC1C2CC1C1C(C)CC(C)C21 | c1scc2c1C1CN2C1 | 197.263 | 53.3256 | 0.2804 | 5 | 3 | 24 | 75.51 |
C=CS(=O)(=O)C1=CC2C3OCC1C23 | C=CS(=O)(=O)C1=CC2C3OCC1C23 | true | CCC(C)(C)C1CC2C3CCC1C32 | C1=CC2C3OCC1C23 | 198.243 | 47.4098 | 0.7032 | 3 | 0 | 23 | 43.37 |
C#CC1(CCC=C1)OC1=NN=NS1 | C#CC1(Oc2nnns2)C=CCC1 | false | CCC1(CC2CCCC2)CCCC1 | C1=CC(Oc2nnns2)CC1 | 193.231 | 48.27 | 1.0339 | 5 | 0 | 20 | 47.9 |
CNC(=N)CNC(=S)N1C=CC=C1 | CNC(=N)CNC(=S)n1cccc1 | false | CCC(C)CCC(C)C1CCCC1 | c1cc[nH]c1 | 196.279 | 57.2171 | 0.40737 | 3 | 3 | 25 | 52.84 |
CCN(C=O)N1C=CCONC1=S | CCN(C=O)N1C=CCONC1=S | true | CCC(CC)C1CCCCCC1C | S=C1NC=CCON1 | 201.251 | 51.1087 | 0.0151 | 3 | 1 | 24 | 44.81 |
CS(=O)(=O)NC1=C(O)C(O)=C(N)N1 | CS(=O)(=O)Nc1[nH]c(N)c(O)c1O | false | CC1CC(CC(C)(C)C)C(C)C1C | c1cc[nH]c1 | 207.211 | 47.0012 | -0.6204 | 5 | 5 | 22 | 128.44 |
CC1CC(O)C1C1=C2OCC2=NS1 | CC1CC(O)C1c1snc2c1OC2 | false | CC1CC(C)C1C1CCC2CCC21 | C1CC(c2snc3c2OC3)C1 | 197.259 | 48.9748 | 1.5198 | 4 | 1 | 24 | 42.35 |
N=C1SC(=O)NN1C1CC2NC2C1 | N=c1sc(=O)[nH]n1C1CC2NC2C1 | false | CC1CC(C)C(C2CC3CC3C2)C1 | N=c1sc(=O)[nH]n1C1CC2NC2C1 | 198.251 | 47.7671 | -0.60733 | 5 | 3 | 23 | 83.58 |
CC=CCN(C=N)C(=S)NCC#N | CC=CCN(C=N)C(=S)NCC#N | true | CCCCC(C)C(CC)CCCC | 196.279 | 56.5174 | 0.86965 | 3 | 2 | 25 | 62.91 |
|
CC1CC(O)(C=O)C2=C(O1)C=NS2 | CC1CC(O)(C=O)c2sncc2O1 | false | CCC1(C)CC(C)CC2CCCC21 | c1nsc2c1OCCC2 | 199.231 | 46.7818 | 0.7006 | 5 | 1 | 22 | 59.42 |
CC=CC(C)N1NC(=S)NC2CC12 | CC=CC(C)N1NC(=S)NC2CC21 | false | CCCC(C)C1CC(C)CC2CC21 | S=C1NNC2CC2N1 | 197.307 | 57.1774 | 0.7866 | 2 | 2 | 28 | 27.3 |
OC(C1=CSN=C1)C1=C(O)C=CO1 | Oc1ccoc1C(O)c1cnsc1 | false | CC1CCCC1C(C)C1CCCC1 | c1coc(Cc2cnsc2)c1 | 197.215 | 46.5486 | 1.5234 | 5 | 2 | 20 | 66.49 |
CC=C(C)N(C(N)=S)C1=COC=N1 | CC=C(C)N(C(N)=S)c1cocn1 | false | CCC(C)C(C(C)C)C1CCCC1 | c1cocn1 | 197.263 | 55.1984 | 1.6483 | 3 | 1 | 24 | 55.29 |
CC1=CC2C(C1=C)S(=O)(=O)N2C=N | C=C1C(C)=CC2C1S(=O)(=O)N2C=N | false | CCC1C2CC(C)C(C)C2C1(C)C | C=C1C=CC2NS(=O)(=O)C12 | 198.247 | 50.0155 | 0.49217 | 3 | 1 | 23 | 61.23 |
C=C1C2CC=COS(=O)(=O)C1CO2 | C=C1C2CC=COS(=O)(=O)C1CO2 | true | CC1C2CCCCC(C)(C)C1CC2 | C=C1C2CC=COS(=O)(=O)C1CO2 | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
CC1(N)CN(CC11CC1)C(=S)NO | CC1(N)CN(C(=S)NO)CC12CC2 | false | CCC(C)C1CC(C)(C)C2(CC2)C1 | C1CC2(CC2)CN1 | 201.295 | 53.3526 | 0.0633 | 3 | 3 | 28 | 61.52 |
CCOC1=CN=C(S1)N1CC=CC1 | CCOc1cnc(N2CC=CC2)s1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CCN(c2nccs2)C1 | 196.275 | 54.636 | 1.918 | 4 | 0 | 25 | 25.36 |
C=NN=C1CC2C(NOS2(=O)=O)=C1 | C=NN=C1C=C2NOS(=O)(=O)C2C1 | false | CCCC1CC2CCC(C)(C)C2C1 | N=C1C=C2NOS(=O)(=O)C2C1 | 201.207 | 46.6125 | -0.4362 | 6 | 1 | 20 | 80.12 |
OC12CCOCC1C2S(=O)(=O)C=O | O=CS(=O)(=O)C1C2COCCC21O | false | CCC(C)(C)C1C2CCCCC21C | C1CC2CC2CO1 | 206.219 | 43.3341 | -1.2588 | 5 | 1 | 23 | 80.67 |
CS(=O)(=O)C1=CNN2C(=O)NC=C12 | CS(=O)(=O)c1c[nH]n2c(=O)[nH]cc12 | false | CC1CCC2C1CCC2C(C)(C)C | O=c1[nH]cc2cc[nH]n12 | 201.207 | 45.4782 | -0.6408 | 4 | 2 | 20 | 87.2 |
C=COC(C#C)=C1NS(=O)(=O)C=C1 | C#CC(OC=C)=C1C=CS(=O)(=O)N1 | false | CCCC(CC)C1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 197.215 | 48.3365 | 0.438 | 3 | 1 | 20 | 55.4 |
CC1(CCN2C=C(O)C(Cl)=C12)C#N | CC1(C#N)CCn2cc(O)c(Cl)c21 | false | CCC1(C)CCC2CC(C)C(C)C21 | c1cc2n(c1)CCC2 | 196.637 | 48.6888 | 2.03208 | 3 | 1 | 22 | 48.95 |
CCC(NC(N)=S)=CC(=C)C(C)C | C=C(C=C(CC)NC(N)=S)C(C)C | false | CCC(CC(C)C)CC(C)C(C)C | 198.335 | 62.2731 | 2.3257 | 1 | 2 | 31 | 38.05 |
|
CC(C1(C)C=NNC=N1)S(O)(=O)=O | CC(C1(C)C=NNC=N1)S(=O)(=O)O | false | CC(C(C)(C)C)C1(C)CCCCC1 | C1=NCC=NN1 | 205.239 | 49.5353 | -0.3613 | 5 | 2 | 24 | 91.12 |
NC1=C2C(CN2C(=N)O1)S(O)(=O)=O | N=c1oc(N)c2n1CC2S(=O)(=O)O | false | CC1CC(C)C2C1CC2C(C)(C)C | N=c1occ2n1CC2 | 205.195 | 41.2547 | -0.91473 | 6 | 3 | 20 | 122.31 |
CC(=O)C1(CC1)N1OC=NNC1=S | CC(=O)C1(N2OC=NNC2=S)CC1 | false | CC1CCCCC1C1(C(C)C)CC1 | S=C1NN=CON1C1CC1 | 199.235 | 49.7957 | 0.173 | 4 | 1 | 22 | 53.93 |
CCC1=NNC(=N1)C1=CSC=C1C | CCc1n[nH]c(-c2cscc2C)n1 | false | CCC1CCC(C2CCCC2C)C1 | c1n[nH]c(-c2ccsc2)n1 | 193.275 | 53.8107 | 2.40402 | 3 | 1 | 24 | 41.57 |
CC1(C)CN(OC2=C1C=CS2)C=N | CC1(C)CN(C=N)Oc2sccc21 | false | CCC1CC2CCCC2C(C)(C)C1 | c1cc2c(s1)ONCC2 | 196.275 | 53.4627 | 2.24217 | 3 | 1 | 25 | 36.32 |
OC12C3NS(=O)(=O)C1C(=C)C(=O)C23 | C=C1C(=O)C2C3NS(=O)(=O)C1C32O | false | CC1C(C)C2C(C)(C)CC3C1C32C | C=C1C(=O)C2C3NS(=O)(=O)C1C32 | 201.203 | 42.2183 | -1.8436 | 4 | 2 | 20 | 83.47 |
CCC#CC1=CSC(OCOC)=C1 | CCC#Cc1csc(OCOC)c1 | false | CCCCC1CCC(CCCC)C1 | c1ccsc1 | 196.271 | 53.992 | 2.4923 | 3 | 0 | 25 | 18.46 |
CC1=NN2C3=NOC=C3OC2=C1Cl | Cc1nn2c(oc3conc32)c1Cl | false | CC1CC2C3CCCC3CC2C1C | c1cc2oc3conc3n2n1 | 197.581 | 44.772 | 2.03032 | 5 | 0 | 17 | 56.47 |
C=CC1(CO1)C1C2N1C(=S)NC2=C | C=CC1(C2C3C(=C)NC(=S)N32)CO1 | false | CCC1(C2C3C(C)CC(C)C32)CC1 | C=C1NC(=S)N2C1C2C1CO1 | 194.259 | 53.1687 | 0.396 | 2 | 1 | 23 | 27.57 |
O=C1CN2OCS(=O)(=O)NCC2=N1 | O=C1CN2OCS(=O)(=O)NCC2=N1 | true | CC1CC2CCC(C)(C)CCC2C1 | O=C1CN2OCS(=O)(=O)NCC2=N1 | 205.195 | 42.0225 | -1.9508 | 5 | 1 | 20 | 88.07 |
O=C1CC2=C(C=NS2(=O)=O)C2NC12 | O=C1CC2=C(C=NS2(=O)=O)C2NC12 | true | CC1CC2C(CCC2(C)C)C2CC12 | O=C1CC2=C(C=NS2(=O)=O)C2NC12 | 198.203 | 44.7735 | -1.0321 | 4 | 1 | 19 | 85.51 |
CC1C(CN)C=CC2CNC(=S)N12 | CC1C(CN)C=CC2CNC(=S)N21 | false | CCC1CCC2CCC(C)C2C1C | S=C1NCC2C=CCCN12 | 197.307 | 57.3741 | 0.0783 | 2 | 2 | 28 | 41.29 |
CNC(C)S(=O)(=O)C1CCC2CC12 | CNC(C)S(=O)(=O)C1CCC2CC21 | false | CCC(C)C(C)(C)C1CCC2CC21 | C1CC2CC2C1 | 203.307 | 52.0605 | 0.7651 | 3 | 1 | 30 | 46.17 |
NC1=CSC2=C1C1NCC2N2CC12 | Nc1csc2c1C1NCC2N2CC12 | false | CC1CCC2C3CCC(C4CC34)C12 | c1cc2c(s1)C1CNC2C2CN12 | 193.275 | 52.7101 | 0.7135 | 4 | 2 | 24 | 41.06 |
N=C1CNC2C3CN3S(=O)(=O)C2N1 | N=C1CNC2C3CN3S(=O)(=O)C2N1 | true | CC1CCC2C3CC3C(C)(C)C2C1 | N=C1CNC2C3CN3S(=O)(=O)C2N1 | 202.239 | 45.8549 | -2.12123 | 4 | 3 | 23 | 85.06 |
O=S(=O)(OC1=CC=CO1)C=CC#N | N#CC=CS(=O)(=O)Oc1ccco1 | false | CCCCC(C)(C)CC1CCCC1 | c1ccoc1 | 199.187 | 43.0088 | 1.02548 | 5 | 0 | 18 | 80.3 |
CC1NC(C)=CS(=O)(=O)C2OC12C | CC1=CS(=O)(=O)C2OC2(C)C(C)N1 | false | CC1CC(C)C2(C)CC2C(C)(C)C1 | O=S1(=O)C=CNCC2OC21 | 203.263 | 48.5525 | 0.3692 | 4 | 1 | 26 | 58.7 |
CC1C2OC1S(=O)(=O)C1C2N1N=C | C=NN1C2C3OC(C3C)S(=O)(=O)C21 | false | CCC1C2C3CC(C3C)C(C)(C)C12 | O=S1(=O)C2CC(O2)C2NC21 | 202.235 | 45.7088 | -0.5983 | 5 | 0 | 23 | 58.74 |
CC(=C)C1=C2C(=N)N(O)SC2=CO1 | C=C(C)c1occ2sn(O)c(=N)c12 | false | CC(C)C1CCC2CC(C)C(C)C21 | N=c1[nH]sc2cocc12 | 196.231 | 49.8282 | 2.04567 | 5 | 2 | 21 | 62.15 |
CC12CCC1OS(=O)(=O)C(O)C2O | CC12CCC1OS(=O)(=O)C(O)C2O | true | CC1C(C)C2(C)CCC2CC1(C)C | O=S1(=O)CCC2CCC2O1 | 208.235 | 43.1474 | -0.8056 | 5 | 2 | 25 | 83.83 |
CC(=C)CNC1=NSC(OC=C)=C1 | C=COc1cc(NCC(=C)C)ns1 | false | CCCC1CCC(CCC(C)C)C1 | c1cnsc1 | 196.275 | 56.2427 | 2.6534 | 4 | 1 | 25 | 34.15 |
CC1=C(O)C=C(NC2=CNN=N2)S1 | Cc1sc(Nc2c[nH]nn2)cc1O | false | CC1CC(CC2CCCC2)CC1C | c1csc(Nc2c[nH]nn2)c1 | 196.235 | 50.3862 | 1.62382 | 5 | 3 | 21 | 73.83 |
CN1CC1C1=CSC(=O)N1NC=N | CN1CC1c1csc(=O)n1NC=N | false | CCCC1C(C)CCC1C1CC1C | O=c1[nH]c(C2CN2)cs1 | 198.251 | 52.0944 | 0.04687 | 5 | 2 | 23 | 60.89 |
CN=C1NCS(=O)(=O)CC1=C(C)C | CN=C1NCS(=O)(=O)CC1=C(C)C | true | CCC1CCC(C)(C)CC1C(C)C | C=C1CS(=O)(=O)CNC1=N | 202.279 | 53.5225 | 0.3266 | 3 | 1 | 27 | 58.53 |
CNC1CC2OS(=O)(=O)C2OC=C1 | CNC1C=COC2C(C1)OS2(=O)=O | false | CCC1CCCC2C(C1)CC2(C)C | O=S1(=O)OC2CCC=COC21 | 205.235 | 45.2705 | -0.4369 | 5 | 1 | 24 | 64.63 |
O=S1(=O)CC=C2C3CC3CC12C#C | C#CC12CC3CC3C1=CCS2(=O)=O | false | CCC12CC3CC3C1CCC2(C)C | O=S1(=O)CC=C2C3CC3CC21 | 194.255 | 49.6478 | 0.753 | 2 | 0 | 23 | 34.14 |
CCNC(CC1CS(=O)(=O)O1)C=C | C=CC(CC1CS(=O)(=O)O1)NCC | false | CCCC(CC)CC1CC(C)(C)C1 | O=S1(=O)CCO1 | 205.279 | 50.9385 | 0.2692 | 4 | 1 | 28 | 55.4 |
CC1OCCC2C1(C)OCS2(=O)=O | CC1OCCC2C1(C)OCS2(=O)=O | true | CC1CCCC2C(C)(C)CCC12C | O=S1(=O)COC2COCCC21 | 206.263 | 47.0958 | 0.325 | 4 | 0 | 27 | 52.6 |
CCC1(CC1S(=O)(=O)CC#N)C#C | C#CC1(CC)CC1S(=O)(=O)CC#N | false | CCCC(C)(C)C1CC1(CC)CC | C1CC1 | 197.259 | 49.3618 | 0.72668 | 3 | 0 | 24 | 57.93 |
CNS(=O)(=O)C1C(CC1=O)ON=C | C=NOC1CC(=O)C1S(=O)(=O)NC | false | CCCC1CC(C)C1C(C)(C)CC | O=C1CCC1 | 206.223 | 45.8135 | -1.1222 | 5 | 1 | 23 | 84.83 |
CC(=CCC=O)C1=C(O)SC=C1N | CC(=CCC=O)c1c(N)csc1O | false | CCCCC(C)C1C(C)CCC1C | c1ccsc1 | 197.259 | 54.7282 | 2.0282 | 4 | 2 | 24 | 63.32 |
CCC=C1NS(=O)(=O)C(=C1)C(C)N | CCC=C1C=C(C(C)N)S(=O)(=O)N1 | false | CCCC1CC(C(C)C)C(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 202.279 | 52.1619 | 0.4444 | 3 | 2 | 27 | 72.19 |
CC1(C)CC(O)(CC=C)S(=O)(=O)C1 | C=CCC1(O)CC(C)(C)CS1(=O)=O | false | CCCC1(C)CC(C)(C)CC1(C)C | O=S1(=O)CCCC1 | 204.291 | 51.9486 | 1.0958 | 3 | 1 | 29 | 54.37 |
CC=CC(=O)C(=O)NC1=CSC=N1 | CC=CC(=O)C(=O)Nc1cscn1 | false | CCCC(C)C(C)CC1CCCC1 | c1cscn1 | 196.231 | 50.5647 | 1.2268 | 4 | 1 | 21 | 59.06 |
O=CC12CCCC1OC1=NSN=C21 | O=CC12CCCC1Oc1nsnc12 | false | CCC12CCCC1CC1CCCC12 | C1CC2Oc3nsnc3C2C1 | 196.231 | 45.918 | 0.9197 | 5 | 0 | 21 | 52.08 |
CC(C)C1=CC=C(Cl)C2=C1CC2O | CC(C)c1ccc(Cl)c2c1CC2O | false | CC(C)C1CCC(C)C2C(C)CC12 | c1ccc2c(c1)CC2 | 196.677 | 54.2048 | 3.0529 | 1 | 1 | 26 | 20.23 |
CN(C)C1=NS(=O)(=O)C(=O)NOC1 | CN(C)C1=NS(=O)(=O)C(=O)NOC1 | true | CC(C)C1CCCC(C)C(C)(C)C1 | O=C1NOCC=NS1(=O)=O | 207.211 | 44.5255 | -1.0689 | 5 | 1 | 22 | 88.07 |
CCOCC1C(N)C1C1=CSC=C1 | CCOCC1C(N)C1c1ccsc1 | false | CCCCC1C(C)C1C1CCCC1 | c1cc(C2CC2)cs1 | 197.303 | 55.0184 | 1.8253 | 3 | 1 | 28 | 35.25 |
CC(O)C1CNC(=S)NNC1C#N | CC(O)C1CNC(=S)NNC1C#N | true | CCC1CCC(C)CCC1C(C)C | S=C1NCCCNN1 | 200.267 | 51.4439 | -1.14212 | 4 | 4 | 25 | 80.11 |
O=C1CC2C(CO1)OC1=C2N=CS1 | O=C1CC2c3ncsc3OC2CO1 | false | CC1CCC2CC3CCCC3C2C1 | O=C1CC2c3ncsc3OC2CO1 | 197.215 | 44.847 | 0.9346 | 5 | 0 | 20 | 48.42 |
COC(C(C)O)C1C(C)N1C(N)=S | COC(C(C)O)C1C(C)N1C(N)=S | true | CCC(C(C)C)C1C(C)C1C(C)C | C1CN1 | 204.295 | 54.3522 | -0.3015 | 3 | 2 | 29 | 58.49 |
CCNCC1=CSC2=C1N=C(C)N2 | CCNCc1csc2[nH]c(C)nc12 | false | CCCCC1CCC2CC(C)CC12 | c1nc2ccsc2[nH]1 | 195.291 | 56.0884 | 2.04232 | 3 | 2 | 26 | 40.71 |
C=CCC(=COC1=NSN=C1)C#N | C=CCC(C#N)=COc1cnsn1 | false | CCCC(CC)CCC1CCCC1 | c1cnsn1 | 193.231 | 49.047 | 1.90048 | 5 | 0 | 20 | 58.8 |
CC1ON=C2N(O1)SC=C2OC=C | C=COC1=CSN2OC(C)ON=C12 | false | CCCC1CCC2CC(C)CCC12 | C1=CC2=NOCON2S1 | 200.219 | 47.862 | 1.573 | 6 | 0 | 21 | 43.29 |
CS(=O)(=O)N1CC=NN=C(O1)C#N | CS(=O)(=O)N1CC=NN=C(C#N)O1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=NN=CONC1 | 202.195 | 44.1748 | -0.89892 | 6 | 0 | 19 | 95.12 |
NC(=S)NC=CC1CC1C(=O)C#N | N#CC(=O)C1CC1C=CNC(N)=S | false | CCC(C)C1CC1CCCC(C)C | C1CC1 | 195.247 | 51.2781 | 0.06208 | 3 | 2 | 22 | 78.91 |
O=S1(=O)NNC2CC3(NC2C13)C#C | C#CC12CC3NNS(=O)(=O)C1C3N2 | false | CCC12CC3CCC(C)(C)C1C3C2 | O=S1(=O)NNC2CC3NC2C31 | 199.235 | 45.8719 | -2.0913 | 4 | 3 | 22 | 70.23 |
CNC1=C(N(O)SC1=O)C(C)(C)N | CNc1c(C(C)(C)N)n(O)sc1=O | false | CCC1C(C)CC(C)C1C(C)(C)C | O=c1cc[nH]s1 | 203.267 | 52.5236 | 0.3826 | 6 | 3 | 26 | 80.28 |
CC1=C2C(C=C(C)CC2(C)C)=NS1 | CC1=Cc2nsc(C)c2C(C)(C)C1 | false | CC1CC2CCC(C)C2C(C)(C)C1 | C1=Cc2nscc2CC1 | 193.315 | 58.145 | 3.53612 | 2 | 0 | 28 | 12.89 |
CC1=NC(SN1)=NC=NC=CC=O | Cc1nc(=NC=NC=CC=O)s[nH]1 | false | CCCCCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 196.235 | 50.4607 | 0.42122 | 4 | 1 | 21 | 70.47 |
CCNS(=O)(=O)C1(CO1)C(N)CN | CCNS(=O)(=O)C1(C(N)CN)CO1 | false | CCCC(C)(C)C1(C(C)CC)CC1 | C1CO1 | 209.271 | 48.3093 | -2.0618 | 5 | 3 | 28 | 110.74 |
NC(C1OC1CCC#C)S(N)(=O)=O | C#CCCC1OC1C(N)S(N)(=O)=O | false | CCCCC1CC1C(C)C(C)(C)C | C1CO1 | 204.251 | 47.8106 | -1.2595 | 4 | 2 | 25 | 98.71 |
O=CN(OC1=CNSC1=O)C1CC1 | O=CN(Oc1c[nH]sc1=O)C1CC1 | false | CCC(CC1CCCC1C)C1CC1 | O=c1s[nH]cc1ONC1CC1 | 200.219 | 46.4927 | 0.351 | 4 | 1 | 21 | 62.4 |
NC1=CC(=NO)S(=O)(=O)C2(CC2)O1 | NC1=CC(=NO)S(=O)(=O)C2(CC2)O1 | true | CCC1CC(C)CC2(CC2)C1(C)C | N=C1C=COC2(CC2)S1(=O)=O | 204.207 | 43.4617 | -0.4907 | 6 | 2 | 21 | 101.98 |
CN1CCN(CC1)C1=C(C)C=CS1 | Cc1ccsc1N1CCN(C)CC1 | false | CC1CCC(C2CCCC2C)CC1 | c1csc(N2CCNCC2)c1 | 196.319 | 58.766 | 1.80832 | 3 | 0 | 29 | 6.48 |
CC1(CC1N)N=C1SNC(C=C)=N1 | C=Cc1nc(=NC2(C)CC2N)s[nH]1 | false | CCC1CCC(CC2(C)CC2C)C1 | c1nc(=NC2CC2)s[nH]1 | 196.279 | 53.1161 | 0.5046 | 4 | 2 | 25 | 67.06 |
OC1C(CC#C)ONS(=O)(=O)C1=C | C#CCC1ONS(=O)(=O)C(=C)C1O | false | CCCC1CCC(C)(C)C(C)C1C | C=C1CCONS1(=O)=O | 203.219 | 45.5253 | -0.8825 | 4 | 2 | 22 | 75.63 |
CC1C=CC=NNC(=S)N(C)C=N1 | CC1C=CC=NNC(=S)N(C)C=N1 | true | CC1CCCCCC(C)C(C)CC1 | S=C1NC=NCC=CC=NN1 | 196.279 | 59.0827 | 0.7651 | 3 | 1 | 25 | 39.99 |
CC12NCC(=O)C=C1C=CS2(=O)=O | CC12NCC(=O)C=C1C=CS2(=O)=O | true | CC1CCC2(C)C(CCC2(C)C)C1 | O=C1C=C2C=CS(=O)(=O)C2NC1 | 199.231 | 47.5575 | -0.2566 | 4 | 1 | 22 | 63.24 |
CC1C2C1(OC(N)=CS2(=O)=O)C=C | C=CC12OC(N)=CS(=O)(=O)C1C2C | false | CCC12CC(C)CC(C)(C)C1C2C | O=S1(=O)C=COC2CC21 | 201.247 | 48.1552 | 0.1321 | 4 | 1 | 24 | 69.39 |
OC12CNC1C=NNC(=S)NCC2 | OC12CCNC(=S)NN=CC1NC2 | false | CC1CCCC2CCC2(C)CCC1 | S=C1NCCC2CNC2C=NN1 | 200.267 | 53.5859 | -1.4571 | 4 | 4 | 25 | 68.68 |
CC1=NNC(=S)N(CCO)C(=C)C1 | C=C1CC(C)=NNC(=S)N1CCO | false | CCCC1C(C)CCC(C)CC1C | C=C1CC=NNC(=S)N1 | 199.279 | 56.3915 | 0.4485 | 3 | 2 | 26 | 47.86 |
NC1=CC(CC2=CCOC2=C)=CS1 | C=C1OCC=C1Cc1csc(N)c1 | false | CC1CCC(CC2CCCC2C)C1 | C=C1OCC=C1Cc1ccsc1 | 193.271 | 55.6104 | 2.3431 | 3 | 1 | 24 | 35.25 |
CC(N)C(=CC=C)C1=CSN=C1C | C=CC=C(c1csnc1C)C(C)N | false | CCCC(C(C)C)C1CCCC1C | c1cnsc1 | 194.303 | 58.6744 | 2.36812 | 3 | 1 | 27 | 38.91 |
OC(=O)CC1C2CC(O)(C2)S1(=O)=O | O=C(O)CC1C2CC(O)(C2)S1(=O)=O | false | CC(C)CC1C2CC(C)(C2)C1(C)C | O=S1(=O)CC2CC1C2 | 206.219 | 42.6344 | -0.6433 | 4 | 2 | 23 | 91.67 |
CN(C(N)=N)C1=CS(=O)(=O)N=C1C | CC1=NS(=O)(=O)C=C1N(C)C(=N)N | false | CC(C)C(C)C1CC(C)(C)CC1C | O=S1(=O)C=CC=N1 | 202.239 | 49.7889 | -0.54263 | 3 | 2 | 23 | 99.61 |
CCC1=C2N3CC(O)C(C3)C2=CS1 | CCc1scc2c1N1CC(O)C2C1 | false | CCC1CCC2C3CC(CC3C)C12 | c1scc2c1C1CCN2C1 | 195.287 | 54.6578 | 1.5886 | 3 | 1 | 26 | 23.47 |
CC1(C)C(NCC1=O)C1=NN=NS1 | CC1(C)C(=O)CNC1c1nnns1 | false | CC1CCC(C2CCCC2)C1(C)C | O=C1CNC(c2nnns2)C1 | 198.251 | 47.2357 | 0.1727 | 6 | 1 | 23 | 67.77 |
CCS(=O)(=O)C(C#C)C#CCC#C | C#CCC#CC(C#C)S(=O)(=O)CC | false | CCCCCC(CC)C(C)(C)CC | 194.255 | 53.3078 | 0.4496 | 2 | 0 | 23 | 34.14 |
|
CCNC1=CSC(=NC=O)N1NC | CCNc1csc(=NC=O)n1NC | false | CCCC1CCC(CCC)C1CC | N=c1[nH]ccs1 | 200.267 | 53.3844 | 0.2118 | 5 | 2 | 25 | 58.42 |
CC1=C(C)C=NN=C2NC=C(N1)S2 | CC1=C(C)NC2=CNC(=NN=C1)S2 | false | CC1CCCC2CCC(C2)CC1C | C1=CNC2=CNC(=NN=C1)S2 | 194.263 | 56.2464 | 1.3606 | 5 | 2 | 23 | 48.78 |
CN=C1N(O)CC2N1C(=S)NC2=C | C=C1NC(=S)N2C(=NC)N(O)CC12 | false | CCC1C(C)CC2C(C)CC(C)C12 | C=C1NC(=S)N2C(=N)NCC12 | 198.251 | 52.3522 | -0.2506 | 3 | 2 | 23 | 51.1 |
ON=CC1=CC2=NSC=C2CNC1 | ON=CC1=Cc2nscc2CNC1 | false | CCCC1CCCC2CCCC2C1 | C1=Cc2nscc2CNC1 | 195.247 | 52.0762 | 1.0897 | 5 | 2 | 22 | 57.51 |
CNC(=O)C(C(O)=O)C1=NC=CS1 | CNC(=O)C(C(=O)O)c1nccs1 | false | CCC(C)C(C(C)C)C1CCCC1 | c1cscn1 | 200.219 | 46.5575 | 0.0573 | 4 | 2 | 21 | 79.29 |
CCC1ON=CC11CNS(=O)(=O)C1 | CCC1ON=CC12CNS(=O)(=O)C2 | false | CCC1CCCC12CCC(C)(C)C2 | O=S1(=O)CC2(C=NOC2)CN1 | 204.251 | 47.8785 | -0.2996 | 4 | 1 | 25 | 67.76 |
CS(=O)(=O)N1CC2(NCC2N1)C#C | C#CC12CN(S(C)(=O)=O)NC1CN2 | false | CCC12CCC1CC(C(C)(C)C)C2 | C1NNC2CNC12 | 201.251 | 48.0402 | -1.89 | 4 | 2 | 24 | 61.44 |
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