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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C)OC(CN)C2=NSC(O)=C12 | CC1(C)OC(CN)c2nsc(O)c21 | false | CCC1CC(C)(C)C2C(C)CCC12 | c1snc2c1COC2 | 200.263 | 49.6852 | 1.1138 | 5 | 2 | 25 | 68.37 |
CNC12CC(N(OC1)C(N)=S)C2=O | CNC12CON(C(N)=S)C(C1)C2=O | false | CCC12CCC(C(C)C)C(C1)C2C | O=C1C2CONC1C2 | 201.251 | 49.7791 | -1.2232 | 4 | 2 | 24 | 67.59 |
C#CC1OC=NNCC2=C1C=NS2 | C#CC1OC=NNCc2sncc21 | false | CCC1CCCCCC2CCCC12 | C1=NNCc2sncc2CO1 | 193.231 | 50.1047 | 0.8805 | 5 | 1 | 20 | 46.51 |
CCC1=C(SN=N1)C(N)COC=C | C=COCC(N)c1snnc1CC | false | CCCCC(C)C1CCCC1CC | c1csnn1 | 199.279 | 52.3644 | 1.2604 | 5 | 1 | 26 | 61.03 |
CC#CCOC=C1NC(=S)NC1C | CC#CCOC=C1NC(=S)NC1C | true | CCCCCCC1CC(C)CC1C | C=C1CNC(=S)N1 | 196.275 | 55.8164 | 0.7339 | 2 | 2 | 25 | 33.29 |
CCC=CN1CC2C(C)N2S1(=O)=O | CCC=CN1CC2C(C)N2S1(=O)=O | true | CCCCC1CC2C(C)C2C1(C)C | O=S1(=O)NCC2CN21 | 202.279 | 50.1458 | 0.5432 | 2 | 0 | 27 | 40.39 |
CCC1C(CN)CNN1C(=S)NC | CCC1C(CN)CNN1C(=S)NC | true | CCC(C)C1CCC(CC)C1CC | C1CNNC1 | 202.327 | 58.1228 | -0.3356 | 3 | 3 | 31 | 53.32 |
ON=CNCCCC1=CNSC1=O | O=c1s[nH]cc1CCCNC=NO | false | CCCCCCCC1CCCC1C | O=c1cc[nH]s1 | 201.251 | 51.5419 | 0.3761 | 4 | 3 | 24 | 77.48 |
CC1C=CS(=O)(=O)CC=CC2CN12 | CC1C=CS(=O)(=O)CC=CC2CN12 | true | CC1CCC(C)(C)CCCC2CC12 | O=S1(=O)C=CCN2CC2C=CC1 | 199.275 | 52.0228 | 0.5574 | 3 | 0 | 26 | 37.15 |
CNCC1ON(C2C(O)C12)C(N)=S | CNCC1ON(C(N)=S)C2C(O)C12 | false | CCCC1CC(C(C)C)C2C(C)C12 | C1ONC2CC12 | 203.267 | 50.7089 | -1.5755 | 4 | 3 | 26 | 70.75 |
CC1=COS(=O)(=O)C2(CC2)C(=O)N1 | CC1=COS(=O)(=O)C2(CC2)C(=O)N1 | true | CC1CCC(C)(C)C2(CC2)C(C)C1 | O=C1NC=COS(=O)(=O)C12CC2 | 203.219 | 43.8695 | -0.1435 | 4 | 1 | 22 | 72.47 |
C=CC1C=CCN1CC1=CC=NS1 | C=CC1C=CCN1Cc1ccns1 | false | CCC1CCCC1CC1CCCC1 | C1=CCN(Cc2ccns2)C1 | 192.287 | 55.649 | 2.0695 | 3 | 0 | 25 | 16.13 |
OC1CCC2(CC12)N1SC=CC1=N | N=c1ccsn1C12CCC(O)C1C2 | false | CC1CCCC1C12CCC(C)C1C2 | N=c1ccsn1C12CCCC1C2 | 196.275 | 49.4855 | 0.89897 | 4 | 2 | 25 | 49.01 |
NC(C=C)C#CC1=C2NCC2=NS1 | C=CC(N)C#Cc1snc2c1NC2 | false | CCC(C)CCC1CCC2CCC12 | c1snc2c1NC2 | 191.259 | 54.4911 | 0.9334 | 4 | 2 | 22 | 50.94 |
OC1=CC2=C(COCON2C=N)S1 | N=CN1OCOCc2sc(O)cc21 | false | CCC1CCCCC2CC(C)CC12 | c1cc2c(s1)COCON2 | 200.219 | 47.9875 | 1.28647 | 5 | 2 | 21 | 65.78 |
CNC1=C(Cl)C=NC(=O)N1N1CC1 | CNc1c(Cl)cnc(=O)n1N1CC1 | false | CCC1C(C)CCC(C)C1C1CC1 | O=c1ncccn1N1CC1 | 200.629 | 51.0047 | -0.11 | 5 | 1 | 22 | 49.93 |
CN1N(C=CC=O)C(=O)CS1(=O)=O | CN1N(C=CC=O)C(=O)CS1(=O)=O | true | CCCCC1C(C)CC(C)(C)C1C | O=C1CS(=O)(=O)NN1 | 204.207 | 43.5998 | -1.2822 | 4 | 0 | 21 | 74.76 |
C=CC1CCNN=C1C1=CSN=N1 | C=CC1CCNN=C1c1csnn1 | false | CCC1CCCCC1C1CCCC1 | c1snnc1C1=NNCCC1 | 194.263 | 52.7527 | 1.0377 | 5 | 1 | 23 | 50.17 |
CC1=NN=CC2OC2C2=CSC1=C2 | CC1=NN=CC2OC2c2csc1c2 | false | CC1CCCC2CC2C2CCC1C2 | C1=NN=CC2OC2c2csc1c2 | 192.243 | 52.636 | 1.9964 | 4 | 0 | 21 | 37.25 |
CC(C)N(C)C(=S)N(N)C(=O)CO | CC(C)N(C)C(=S)N(N)C(=O)CO | true | CCC(C)C(C)C(C)C(C)C(C)C | 205.283 | 53.6162 | -0.6939 | 4 | 2 | 28 | 69.8 |
|
NC1(CNCC=C1)C1=COC(=O)S1 | NC1(c2coc(=O)s2)C=CCNC1 | false | CC1CCC(C2(C)CCCCC2)C1 | O=c1occ(C2C=CCNC2)s1 | 198.247 | 50.7301 | 0.0147 | 5 | 2 | 23 | 68.26 |
COC1CC1C1CC=CNS1(=O)=O | COC1CC1C1CC=CNS1(=O)=O | true | CCC1CC1C1CCCCC1(C)C | O=S1(=O)NC=CCC1C1CC1 | 203.263 | 48.5045 | 0.2267 | 3 | 1 | 26 | 55.4 |
OCCCS(=O)(=O)CC1CN1C=O | O=CN1CC1CS(=O)(=O)CCCO | false | CCCCC(C)(C)CC1CC1CC | C1CN1 | 207.251 | 46.9146 | -1.3758 | 4 | 1 | 26 | 74.45 |
CC12COC3C4C(O1)C4S(=O)(=O)C23 | CC12COC3C4C(O1)C4S(=O)(=O)C32 | false | CC12CCC3C4C(C1)C4C(C)(C)C32 | O=S1(=O)C2C3COC2C2C(O3)C21 | 202.231 | 43.0038 | -0.6619 | 4 | 0 | 23 | 52.6 |
CC1=C2OC(N)=C(C=C)C2=C(O)S1 | C=Cc1c(N)oc2c(C)sc(O)c12 | false | CCC1C(C)CC2C(C)CC(C)C12 | c1cc2cscc2o1 | 195.243 | 54.9962 | 2.73352 | 4 | 2 | 22 | 59.39 |
CC1=CC2COC(OC1=C)S2(=O)=O | C=C1OC2OCC(C=C1C)S2(=O)=O | false | CC1CC2CCC(CC1C)C2(C)C | C=C1C=CC2COC(O1)S2(=O)=O | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
CC(C)S(=O)(=O)OC1CCC(=O)C1 | CC(C)S(=O)(=O)OC1CCC(=O)C1 | true | CC1CCC(CC(C)(C)C(C)C)C1 | O=C1CCCC1 | 206.263 | 47.7868 | 0.8628 | 4 | 0 | 27 | 60.44 |
CC1OCC(=CNC(=S)NN)C=C1 | CC1C=CC(=CNC(=S)NN)CO1 | false | CCC(C)CCC1CCC(C)CC1 | C=C1C=CCOC1 | 199.279 | 55.6938 | 0.183 | 3 | 3 | 26 | 59.31 |
O=S(=O)(CCC#N)C12CC(C1)OC2 | N#CCCS(=O)(=O)C12COC(C1)C2 | false | CCCCC(C)(C)C12CCC(C1)C2 | C1OC2CC1C2 | 201.247 | 45.7218 | 0.24628 | 4 | 0 | 24 | 67.16 |
C1CN1C1=NSC2=C1C=COCO2 | C1=Cc2c(N3CC3)nsc2OCO1 | false | C1CCC2CCC(C3CC3)C2CC1 | C1=Cc2c(N3CC3)nsc2OCO1 | 196.231 | 49.941 | 1.3003 | 5 | 0 | 21 | 34.36 |
OCC1=C(Cl)C(Cl)=C2N1C=NC2=O | O=C1N=Cn2c(CO)c(Cl)c(Cl)c21 | false | CCC1C(C)C(C)C2C(C)CCC12 | O=C1N=Cn2cccc21 | 219.027 | 48.5953 | 1.3174 | 3 | 1 | 17 | 54.59 |
CC1CCON=C2OC(CO1)=CS2 | CC1CCON=C2OC(=CS2)CO1 | false | CC1CCCCC2CCC(CC1)C2 | C1=C2COCCCON=C(O2)S1 | 201.247 | 50.177 | 1.6876 | 5 | 0 | 24 | 40.05 |
CC(=C)N1C=C2NC(=N)SN2C1=O | C=C(C)n1cc2[nH]c(=N)sn2c1=O | false | CC1CC2CC(C(C)C)C(C)C2C1 | N=c1[nH]c2c[nH]c(=O)n2s1 | 196.235 | 50.7434 | 0.46067 | 5 | 2 | 21 | 66.05 |
CC12C3N1CCCC2C(O)S3(=O)=O | CC12C3CCCN1C2S(=O)(=O)C3O | false | CC1C2CCCC3C(C1(C)C)C23C | O=S1(=O)CC2CCCN3C2C31 | 203.263 | 46.5496 | -0.4564 | 4 | 1 | 26 | 57.38 |
NCC(N)C1=C(O)C(=NS1)C1CC1 | NCC(N)c1snc(C2CC2)c1O | false | CCC(C)C1CCC(C2CC2)C1C | c1cc(C2CC2)ns1 | 199.279 | 51.7366 | 0.6846 | 5 | 3 | 26 | 85.16 |
CC(O)C1=CN(CC=NO)C=C1Cl | CC(O)c1cn(CC=NO)cc1Cl | false | CCCCC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 202.641 | 50.3543 | 1.6548 | 4 | 2 | 24 | 57.75 |
CC1=CCC2CS(=O)(=O)CCC1O2 | CC1=CCC2CS(=O)(=O)CCC1O2 | true | CC1CCC2CC1CCC(C)(C)C2 | O=S1(=O)CCC2C=CCC(C1)O2 | 202.275 | 50.3058 | 0.9087 | 3 | 0 | 27 | 43.37 |
CC(O)C(=C)C1=CC(C#N)=C(C)S1 | C=C(c1cc(C#N)c(C)s1)C(C)O | false | CCC1CC(C(C)C(C)C)CC1C | c1ccsc1 | 193.271 | 54.4858 | 2.3222 | 3 | 1 | 24 | 44.02 |
OC1=C2OCC3=C(SC=C3)N2C=N1 | Oc1ncn2c1OCc1ccsc1-2 | false | CC1CCC2C1CCC1CCCC12 | c1cc2c(s1)-n1cncc1OC2 | 194.215 | 47.4378 | 1.5318 | 5 | 1 | 19 | 47.28 |
ON=CCN(N1CC1)S(=O)(=O)C=O | O=CS(=O)(=O)N(CC=NO)N1CC1 | false | CCCCC(C1CC1)C(C)(C)CC | C1CN1 | 207.211 | 44.2278 | -1.501 | 6 | 1 | 22 | 90.05 |
CC1NC(=S)NC=CC(=C)C1(C)N | C=C1C=CNC(=S)NC(C)C1(C)N | false | CC1CCCC(C)C(C)(C)C(C)C1 | C=C1C=CNC(=S)NCC1 | 197.307 | 59.2038 | 0.6399 | 2 | 3 | 28 | 50.08 |
O=COC1CC2NC(=S)NC12C#N | N#CC12NC(=S)NC1CC2OC=O | false | CCCC1CC2CC(C)CC12CC | S=C1NC2CCC2N1 | 197.219 | 46.5554 | -0.95962 | 4 | 2 | 20 | 74.15 |
NC1CNCC2=C1S(=O)(=O)NOC2 | NC1CNCC2=C1S(=O)(=O)NOC2 | true | CC1CCCC2CCCC(C)(C)C12 | O=S1(=O)NOCC2=C1CCNC2 | 205.239 | 45.8786 | -1.9644 | 5 | 3 | 24 | 93.45 |
CC(CN(C)N=C)CS(=O)(=O)C=C | C=CS(=O)(=O)CC(C)CN(C)N=C | false | CCC(C)CC(C)CC(C)(C)CC | 204.295 | 55.3268 | 0.7282 | 4 | 0 | 29 | 49.74 |
|
CN=C1NC2=C(C3OC13)C(=O)SN2 | CN=C1Nc2[nH]sc(=O)c2C2OC12 | false | CCC1CC2CCC(C)C2C2CC12 | N=C1Nc2[nH]sc(=O)c2C2OC12 | 197.219 | 49.5354 | 0.3301 | 4 | 2 | 20 | 69.78 |
NC1(CC2NC2C(O)C1)S(O)(=O)=O | NC1(S(=O)(=O)O)CC(O)C2NC2C1 | false | CC1CC(C)(C(C)(C)C)CC2CC12 | C1CCC2NC2C1 | 208.239 | 44.4195 | -1.9757 | 5 | 4 | 25 | 122.56 |
CCC1=C2N=CS(=O)(=O)N2C(=N)O1 | CCc1oc(=N)n2c1N=CS2(=O)=O | false | CCC1CC(C)C2C1CCC2(C)C | N=c1occ2n1S(=O)(=O)C=N2 | 201.207 | 44.4005 | -0.02573 | 6 | 1 | 20 | 88.42 |
CN1C=C(Cl)C2=C1CCC(O)C=C2 | Cn1cc(Cl)c2c1CCC(O)C=C2 | false | CC1CCC2C(C)CC(C)C2CC1 | C1=Cc2cc[nH]c2CCC1 | 197.665 | 53.7848 | 1.9988 | 2 | 1 | 25 | 25.16 |
CC(=O)C1=C(CC#C)S(=O)(=O)CC1 | C#CCC1=C(C(C)=O)CCS1(=O)=O | false | CCCC1C(C(C)C)CCC1(C)C | O=S1(=O)C=CCC1 | 198.243 | 49.5608 | 0.6713 | 3 | 0 | 23 | 51.21 |
CC(=C)C1C2CC(O2)C2=C1SN=C2 | C=C(C)C1c2sncc2C2CC1O2 | false | CC(C)C1C2CC(C2)C2CCCC21 | c1nsc2c1C1CC(C2)O1 | 193.271 | 51.9 | 2.6464 | 3 | 0 | 24 | 22.12 |
COC(=O)C(N=CN)C1=CSN=C1 | COC(=O)C(N=CN)c1cnsc1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 199.235 | 49.5504 | 0.3442 | 5 | 1 | 22 | 77.57 |
O=C1C=CCC1NCS(=O)(=O)C#C | C#CS(=O)(=O)CNC1CC=CC1=O | false | CCC(C)(C)CCC1CCCC1C | O=C1C=CCC1 | 199.231 | 48.3075 | -0.5634 | 4 | 1 | 22 | 63.24 |
CC1=CN2SC(N)=C(CC#C)C2=N1 | C#CCc1c(N)sn2cc(C)nc12 | false | CCCC1C(C)CC2CC(C)CC21 | c1cn2sccc2n1 | 191.259 | 54.7554 | 1.46212 | 4 | 1 | 22 | 43.32 |
NC1=CC(=NN2CCC2)N(S1)C=C | C=Cn1sc(N)cc1=NN1CCC1 | false | CCC1CC(C)CC1CC1CCC1 | c1cc(=NN2CCC2)[nH]s1 | 196.279 | 54.8614 | 0.7537 | 5 | 1 | 25 | 46.55 |
CC12CC1(NN=CCS2(=O)=O)C=O | CC12CC1(C=O)NN=CCS2(=O)=O | false | CCC12CCCCC(C)(C)C1(C)C2 | O=S1(=O)CC=NNC2CC21 | 202.235 | 47.2315 | -0.9097 | 5 | 1 | 23 | 75.6 |
CC1OCC2OC22C1NNS2(=O)=O | CC1OCC2OC23C1NNS3(=O)=O | false | CC1CCC2CC23C1CCC3(C)C | O=S1(=O)NNC2COCC3OC231 | 206.223 | 41.9972 | -1.6936 | 5 | 2 | 23 | 79.96 |
CC1(CCC1O)S(=O)(=O)CCC#C | C#CCCS(=O)(=O)C1(C)CCC1O | false | CCCCC(C)(C)C1(C)CCC1C | C1CCC1 | 202.275 | 50.8826 | 0.3379 | 3 | 1 | 27 | 54.37 |
CCC#CCN(C)NC(=S)NC=N | CCC#CCN(C)NC(=S)NC=N | true | CCCCCC(C)CC(C)CCC | 198.295 | 58.3501 | 0.31777 | 3 | 3 | 27 | 51.15 |
|
CN(CC1=NN=NS1)C1CC=CC1 | CN(Cc1nnns1)C1CC=CC1 | false | CC(CC1CCCC1)C1CCCC1 | C1=CCC(NCc2nnns2)C1 | 196.279 | 51.333 | 1.0835 | 5 | 0 | 25 | 41.91 |
COC1=NC=C(C=C1Cl)C(C)=CC | CC=C(C)c1cnc(OC)c(Cl)c1 | false | CCC(C)C1CCC(CC)C(C)C1 | c1ccncc1 | 197.665 | 55.124 | 3.1668 | 2 | 0 | 25 | 22.12 |
CC(C)N=CN1C(=S)NC(=C)C1=C | C=c1[nH]c(=S)n(C=NC(C)C)c1=C | false | CC(C)CCC1C(C)CC(C)C1C | C=c1[nH]c(=S)[nH]c1=C | 195.291 | 58.9367 | 0.65109 | 3 | 1 | 26 | 33.08 |
NC1=CNC2=C1C1=C(O2)C(N)=NS1 | Nc1nsc2c1oc1[nH]cc(N)c12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2c([nH]1)oc1cnsc12 | 194.219 | 52.5675 | 1.535 | 5 | 3 | 19 | 93.86 |
COCC1=NSN2C3CCC3N=C12 | COCC1=NSN2C1=NC1CCC12 | false | CCCC1CCC2C3CCC3CC12 | C1=NSN2C1=NC1CCC12 | 197.263 | 52.986 | 0.8957 | 5 | 0 | 24 | 37.19 |
CCOC(=C)N(C=N)C1=CSN=N1 | C=C(OCC)N(C=N)c1csnn1 | false | CCCC(C)C(CC)C1CCCC1 | c1csnn1 | 198.251 | 51.9377 | 1.45927 | 5 | 1 | 23 | 62.1 |
CN(C(=C)C=CC#C)C(=S)NC=O | C#CC=CC(=C)N(C)C(=S)NC=O | false | CCCCC(C)C(C)C(C)CCC | 194.259 | 56.6737 | 0.6522 | 2 | 1 | 23 | 32.34 |
|
C=CS(=O)(=O)C1OC2=NOCC2=C1 | C=CS(=O)(=O)C1C=C2CON=C2O1 | false | CCC(C)(C)C1CC2CCCC2C1 | C1=C2CON=C2OC1 | 201.203 | 45.4598 | 0.1711 | 5 | 0 | 20 | 64.96 |
CC1CCC(NS(C)(=O)=O)C1C#N | CC1CCC(NS(C)(=O)=O)C1C#N | true | CCC1C(C)CCC1CC(C)(C)C | C1CCCC1 | 202.279 | 49.2685 | 0.47388 | 3 | 1 | 27 | 69.96 |
CCC1=NN=C(C1)C1=CN=C(C)S1 | CCC1=NN=C(c2cnc(C)s2)C1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=NN=C(c2cncs2)C1 | 193.275 | 55.731 | 2.41032 | 4 | 0 | 24 | 37.61 |
OCC#CC#CCC1=C(O)SN=C1 | OCC#CC#CCc1cnsc1O | false | CCCCCCCC1CCCC1C | c1cnsc1 | 193.227 | 50.1206 | 0.3903 | 4 | 2 | 20 | 53.35 |
CNC(=O)CC1=NC=C(S1)C=NN | CNC(=O)Cc1ncc(C=NN)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1cscn1 | 198.251 | 51.6661 | -0.2758 | 5 | 2 | 23 | 80.37 |
NC(CC12CC1CNS2(=O)=O)C#C | C#CC(N)CC12CC1CNS2(=O)=O | false | CCC(C)CC12CC1CCC2(C)C | O=S1(=O)NCC2CC21 | 200.263 | 49.1859 | -0.9713 | 3 | 2 | 25 | 72.19 |
CC1=C2C(=CS1)C(N)C1=C2C=CS1 | Cc1scc2c1-c1ccsc1C2N | false | CC1CCC2C(C)C3CCCC3C12 | c1cc2c(s1)Cc1cscc1-2 | 207.323 | 58.3994 | 3.14652 | 3 | 1 | 22 | 26.02 |
CC1(N)CCC1N1SC(=O)C(O)=C1 | CC1(N)CCC1n1cc(O)c(=O)s1 | false | CC1CC(C2CCC2(C)C)CC1C | O=c1ccn(C2CCC2)s1 | 200.263 | 51.1072 | 0.6677 | 5 | 2 | 25 | 68.25 |
CCC1=NN=CC1C1=CC=C(O)S1 | CCC1=NN=CC1c1ccc(O)s1 | false | CCC1CCCC1C1CCC(C)C1 | C1=NN=CC1c1cccs1 | 194.259 | 54.9428 | 2.3877 | 4 | 1 | 23 | 44.95 |
CC12CC1C(C(=O)C2O)S(C)(=O)=O | CC12CC1C(S(C)(=O)=O)C(=O)C2O | false | CC1C(C(C)(C)C)C2CC2(C)C1C | O=C1CC2CC2C1 | 204.247 | 45.8596 | -0.6306 | 4 | 1 | 25 | 71.44 |
CON=C(C)N(C)C1COS1(=O)=O | CON=C(C)N(C)C1COS1(=O)=O | true | CCCC(C)C(C)C1CCC1(C)C | O=S1(=O)CCO1 | 208.239 | 46.5408 | -0.4159 | 5 | 0 | 25 | 68.2 |
CC1=C2N(N)C(=O)N=C(C)C2=NS1 | Cc1nc(=O)n(N)c2c(C)snc12 | false | CC1CC(C)C2CCC(C)C2C1C | O=c1ncc2nscc2[nH]1 | 196.235 | 51.2994 | 0.18364 | 6 | 1 | 21 | 73.8 |
CC1=C2CS(=O)(=O)NCC2=C(O)N1 | Cc1[nH]c(O)c2c1CS(=O)(=O)NC2 | false | CC1CC(C)C2CC(C)(C)CCC12 | O=S1(=O)Cc2c[nH]cc2CN1 | 202.235 | 46.658 | -0.03828 | 3 | 3 | 23 | 82.19 |
NNS(=O)(=O)C1OC=CC2CNC12 | NNS(=O)(=O)C1OC=CC2CNC21 | false | CCC(C)(C)C1CCCC2CCC21 | C1=CC2CNC2CO1 | 205.239 | 45.5366 | -1.7625 | 5 | 3 | 24 | 93.45 |
CCC1CC1C1=C(CN)C(=O)SN1 | CCC1CC1c1[nH]sc(=O)c1CN | false | CCC1CC1C1CCC(C)C1CC | O=c1cc(C2CC2)[nH]s1 | 198.291 | 53.9701 | 1.4086 | 3 | 2 | 27 | 58.88 |
CC1NN=C2C1CS(=O)(=O)CC2=O | CC1NN=C2C(=O)CS(=O)(=O)CC21 | false | CC1CC(C)(C)CC2C(C)CCC12 | O=C1CS(=O)(=O)CC2CNN=C12 | 202.235 | 47.1835 | -1.0522 | 5 | 1 | 23 | 75.6 |
NC1CCC2=NSC=C2C1CC=C | C=CCC1c2csnc2CCC1N | false | CCCC1C(C)CCC2CCCC21 | c1snc2c1CCCC2 | 194.303 | 55.9654 | 2.0763 | 3 | 1 | 27 | 38.91 |
CC(C1=CN=NS1)C1(C)CCN1C | CC(c1cnns1)C1(C)CCN1C | false | CC1CCC1(C)C(C)C1CCCC1 | c1nnsc1CC1CCN1 | 197.307 | 53.976 | 1.7358 | 4 | 0 | 28 | 29.02 |
O=S1(=O)CN2C=CC(C=CC#N)=C12 | N#CC=Cc1ccn2c1S(=O)(=O)C2 | false | CCCCC1CCC2CC(C)(C)C12 | O=S1(=O)Cn2cccc21 | 194.215 | 46.2648 | 0.76968 | 4 | 0 | 19 | 62.86 |
CCC(O)=C1NOC2=CSC1=C2O | CCC(O)=C1NOc2csc1c2O | false | CCC(C)C1CCC2CCC1C2C | C=C1NOc2csc1c2 | 199.231 | 49.5873 | 1.9873 | 5 | 3 | 22 | 61.72 |
CNC(=S)NC1(CC=C)COC1=O | C=CCC1(NC(=S)NC)COC1=O | false | CCCC1(CC(C)CC)CCC1C | O=C1CCO1 | 200.263 | 53.2974 | -0.048 | 3 | 2 | 25 | 50.36 |
NS(=O)(=O)C1(O)C2CCC1CNC2 | NS(=O)(=O)C1(O)C2CCC1CNC2 | true | CC(C)(C)C1(C)C2CCCC1CC2 | C1CC2CNCC1C2 | 206.267 | 47.1407 | -1.4071 | 4 | 3 | 27 | 92.42 |
ONC(=S)N(O)C1(CC1)C(O)C=C | C=CC(O)C1(N(O)C(=S)NO)CC1 | false | CCC(C)C(C)C1(C(C)CC)CC1 | C1CC1 | 204.251 | 49.3145 | 0.0208 | 4 | 4 | 25 | 75.96 |
OS(=O)(=O)N1C=CC(=N1)C1COC1 | O=S(=O)(O)n1ccc(C2COC2)n1 | false | CC(C)(C)C1CCC(C2CCC2)C1 | c1cc(C2COC2)n[nH]1 | 204.207 | 42.7336 | -0.3522 | 5 | 1 | 21 | 81.42 |
CC12CCN3CC(CC3S1(=O)=O)N2 | CC12CCN3CC(CC3S1(=O)=O)N2 | true | CC12CCC3CC(CC3C1(C)C)C2 | O=S1(=O)C2CCN3CC(CC31)N2 | 202.279 | 48.8435 | -0.4753 | 4 | 1 | 27 | 49.41 |
CC1=CC=CNNC2=C1OC=C2Cl | Cc1ccc[nH][nH]c2c(Cl)coc12 | false | CC1CCC2C(C)CCCCCC12 | c1ccc2occc2[nH][nH]c1 | 196.637 | 52.2904 | 3.17522 | 1 | 2 | 22 | 44.72 |
CNC1CS(=O)(=O)CC(C)(C)C1O | CNC1CS(=O)(=O)CC(C)(C)C1O | true | CCC1CC(C)(C)CC(C)(C)C1C | O=S1(=O)CCCCC1 | 207.295 | 51.2893 | -0.6101 | 4 | 2 | 30 | 66.4 |
CCOC=NNC1=CC(O)=C(C)S1 | CCOC=NNc1cc(O)c(C)s1 | false | CCCCCCC1CC(C)C(C)C1 | c1ccsc1 | 200.263 | 54.4615 | 2.15382 | 5 | 2 | 25 | 53.85 |
COCC(C)CC1CC1S(O)(=O)=O | COCC(C)CC1CC1S(=O)(=O)O | false | CCCC(C)CC1CC1C(C)(C)C | C1CC1 | 208.279 | 49.1006 | 0.9353 | 3 | 1 | 29 | 63.6 |
CC#CS(=O)(=O)OC1=C(N)C=CO1 | CC#CS(=O)(=O)Oc1occc1N | false | CCCC(C)(C)CC1CCCC1C | c1ccoc1 | 201.203 | 46.1182 | 0.5512 | 5 | 1 | 20 | 82.53 |
CC1=CC(=O)C=NNCS(=O)(=O)O1 | CC1=CC(=O)C=NNCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)CC(C)C1 | O=C1C=COS(=O)(=O)CNN=C1 | 204.207 | 45.2635 | -0.6478 | 6 | 1 | 21 | 84.83 |
CC=CC1OC11CCS(=O)(=O)C1=C | C=C1C2(CCS1(=O)=O)OC2C=CC | false | CCCC1CC12CCC(C)(C)C2C | C=C1C2(CCS1(=O)=O)CO2 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 46.67 |
C=CC1COC2COC(C2)S1(=O)=O | C=CC1COC2COC(C2)S1(=O)=O | true | CCC1CCC2CCC(C2)C1(C)C | O=S1(=O)CCOC2COC1C2 | 204.247 | 47.0018 | 0.101 | 4 | 0 | 25 | 52.6 |
CC1(C#C)C(CS1(=O)=O)(C#C)C#C | C#CC1(C#C)CS(=O)(=O)C1(C)C#C | false | CCC1(CC)CC(C)(C)C1(C)CC | O=S1(=O)CCC1 | 192.239 | 51.1238 | 0.0595 | 2 | 0 | 21 | 34.14 |
NC1=C(Cl)C(NCC#C)=C(N1)C=C | C#CCNc1c(C=C)[nH]c(N)c1Cl | false | CCCCC1C(CC)CC(C)C1C | c1cc[nH]c1 | 195.653 | 57.6288 | 1.9384 | 2 | 3 | 23 | 53.84 |
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