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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
C=CC1CS(=O)(=O)NC1CCC#C | C#CCCC1NS(=O)(=O)CC1C=C | false | CCCCC1CC(C)(C)CC1CC | O=S1(=O)CCCN1 | 199.275 | 52.4645 | 0.5036 | 2 | 1 | 26 | 46.17 |
CCC(C)CCN=C1NC(N)=CS1 | CCC(C)CCN=c1[nH]c(N)cs1 | false | CCC(C)CCCC1CCC(C)C1 | N=c1[nH]ccs1 | 199.323 | 57.5841 | 1.9953 | 3 | 2 | 30 | 54.17 |
C=CC1C=CC2=C1C(=O)N(S2)C=C | C=CC1C=Cc2sn(C=C)c(=O)c21 | false | CCC1CC2CCC(CC)C2C1C | O=c1[nH]sc2c1CC=C2 | 191.255 | 56.938 | 2.3067 | 3 | 0 | 22 | 22 |
CCN(CCO)C1=C(O)C(C)=NS1 | CCN(CCO)c1snc(C)c1O | false | CCCC(CC)C1CCC(C)C1C | c1cnsc1 | 202.279 | 53.4886 | 0.97572 | 5 | 2 | 27 | 56.59 |
CNC(C)COC1=CC(N)=C(N)S1 | CNC(C)COc1cc(N)c(N)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1ccsc1 | 201.295 | 57.1605 | 0.8992 | 5 | 3 | 28 | 73.3 |
CNN1C2(CC2)C(=O)COS1(=O)=O | CNN1C2(CC2)C(=O)COS1(=O)=O | true | CCC1C(C)(C)CCC(C)C12CC2 | O=C1COS(=O)(=O)NC12CC2 | 206.223 | 42.7425 | -1.2005 | 5 | 1 | 23 | 75.71 |
NCC1C(N1CC=C)C1=NC=CS1 | C=CCN1C(CN)C1c1nccs1 | false | CCCC1C(CC)C1C1CCCC1 | c1csc(C2CN2)n1 | 195.291 | 54.6004 | 1.0131 | 4 | 1 | 26 | 41.92 |
C#CC=COC1=NN=C2N=CSN12 | C#CC=COc1nnc2ncsn12 | false | CCCCCC1CCC2CCCC12 | c1nc2nncn2s1 | 192.203 | 47.26 | 0.7115 | 6 | 0 | 17 | 52.31 |
COC1=C(O)SC(C2NC2C)=C1O | COc1c(O)sc(C2NC2C)c1O | false | CCC1C(C)CC(C2CC2C)C1C | c1csc(C2CN2)c1 | 201.247 | 49.5393 | 1.2007 | 5 | 3 | 24 | 71.63 |
OC1CNC2=C1OC1=C2NC(=O)S1 | O=c1[nH]c2c3c(oc2s1)C(O)CN3 | false | CC1CC2CC3C(C)CCC3C2C1 | O=c1[nH]c2c3c(oc2s1)CCN3 | 198.203 | 48.1612 | 0.6415 | 5 | 3 | 19 | 78.26 |
CC(C)N1C(=O)SN2CCCN=C12 | CC(C)N1C(=O)SN2CCCN=C21 | false | CC(C)C1C(C)CC2CCCCC21 | O=C1NC2=NCCCN2S1 | 199.279 | 53.587 | 1.5403 | 4 | 0 | 26 | 35.91 |
O=S1(=O)CC(CCCN1)C#CC#C | C#CC#CC1CCCNS(=O)(=O)C1 | false | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)CCCCCN1 | 197.259 | 51.1225 | -0.0476 | 2 | 1 | 24 | 46.17 |
CC=C1C(C#N)C2=C(SC=N2)C1=O | CC=C1C(=O)c2scnc2C1C#N | false | CCC1C(C)C2CCCC2C1CC | C=C1Cc2ncsc2C1=O | 190.227 | 48.5555 | 1.89288 | 4 | 0 | 19 | 53.75 |
CC(C)C12CC=NN1C2S(O)(=O)=O | CC(C)C12CC=NN1C2S(=O)(=O)O | false | CC(C)C12CCCC1C2C(C)(C)C | C1=NN2CC2C1 | 204.251 | 47.8536 | 0.3002 | 4 | 1 | 25 | 69.74 |
CNC1=CC(=O)OC(=N1)S(C)(=O)=O | CNc1cc(=O)oc(S(C)(=O)=O)n1 | false | CCC1CC(C)CC(C(C)(C)C)C1 | O=c1ccnco1 | 204.207 | 45.4295 | -0.52 | 6 | 1 | 21 | 89.27 |
CCC1=NC2=C(O1)C(=NS2)C(C)N | CCc1nc2snc(C(C)N)c2o1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1nc2sncc2o1 | 197.263 | 51.6614 | 1.8664 | 5 | 1 | 24 | 64.94 |
CN=C1N(O)C(=S)NC1=CCC#C | C#CCC=C1NC(=S)N(O)C1=NC | false | CCCCC1CC(C)C(C)C1CC | C=C1NC(=S)NC1=N | 195.247 | 54.2512 | 0.5012 | 3 | 2 | 22 | 47.86 |
CC1=CC2CCC1(O)C2NC(N)=S | CC1=CC2CCC1(O)C2NC(N)=S | true | CC(C)CC1C2CCC1(C)C(C)C2 | C1=CC2CCC1C2 | 198.291 | 55.1399 | 0.2892 | 2 | 3 | 27 | 58.28 |
NC(=S)NCCCC(=O)COC=O | NC(=S)NCCCC(=O)COC=O | true | CCCCC(C)CCCCC(C)C | 204.251 | 51.0451 | -0.6581 | 4 | 2 | 25 | 81.42 |
|
O=C1NC2=C(S1)C1CN2CCC1=O | O=C1CCN2CC1c1sc(=O)[nH]c12 | false | CC1CC2C3CCC(C)C(C3)C2C1 | O=C1CCN2CC1c1sc(=O)[nH]c12 | 196.231 | 49.5177 | 0.3128 | 4 | 1 | 21 | 53.17 |
CC1C(CN)C2=C(Cl)C=CC(O)=C12 | CC1c2c(O)ccc(Cl)c2C1CN | false | CCC1C(C)C2C(C)CCC(C)C12 | c1ccc2c(c1)CC2 | 197.665 | 53.3272 | 2.205 | 2 | 2 | 25 | 46.25 |
OC1CN2CC2C1C1=NC(=O)NS1 | O=c1nc(C2C(O)CN3CC23)s[nH]1 | false | CC1CCC(C2C(C)CC3CC32)C1 | O=c1nc(C2CCN3CC23)s[nH]1 | 199.235 | 46.8435 | -1.0263 | 5 | 2 | 22 | 68.99 |
CCOC1=NSC(C)=C1C(C)=CC | CC=C(C)c1c(OCC)nsc1C | false | CCCC1CCC(C)C1C(C)CC | c1cnsc1 | 197.303 | 57.345 | 3.27342 | 3 | 0 | 28 | 22.12 |
CNC(C)(C#C)C1CS(=O)(=O)NO1 | C#CC(C)(NC)C1CS(=O)(=O)NO1 | false | CCC(C)(CC)C1CCC(C)(C)C1 | O=S1(=O)CCON1 | 204.251 | 48.0932 | -1.1691 | 4 | 2 | 25 | 67.43 |
CCN(C)S(=O)(=O)N(O)C(=O)CN | CCN(C)S(=O)(=O)N(O)C(=O)CN | true | CCC(C)C(C)C(C)(C)C(C)CC | 211.243 | 44.9107 | -1.6406 | 5 | 2 | 26 | 103.94 |
|
CC1=NC=CN1C=NS(=O)(=O)CO | Cc1nccn1C=NS(=O)(=O)CO | false | CCC(C)(C)CCC1CCCC1C | c1c[nH]cn1 | 203.223 | 46.8596 | -0.65248 | 5 | 1 | 22 | 84.55 |
CON=C1SNC2=C1NCC(=C)C2 | C=C1CNc2c([nH]sc2=NOC)C1 | false | CCCC1CCC2CC(C)CCC12 | C=C1CNc2c([nH]sc2=N)C1 | 197.263 | 52.5754 | 1.0625 | 4 | 2 | 24 | 49.41 |
O=C1NSN(C(C#C)C2CO2)C1=O | C#CC(C1CO1)n1s[nH]c(=O)c1=O | false | CCC(C1CC1)C1CCC(C)C1C | O=c1[nH]sn(CC2CO2)c1=O | 198.203 | 46.8097 | -0.8288 | 5 | 1 | 19 | 67.39 |
CC1=C2NCC3(CC3)N2C(S1)=NO | Cc1sc(=NO)n2c1NCC21CC1 | false | CCC1CC(C)C2CCC3(CC3)C12 | N=c1scc2n1C1(CC1)CN2 | 197.263 | 50.0932 | 1.06252 | 5 | 2 | 24 | 49.55 |
CCC12OC(C(=C)OC=C1)S2(=O)=O | C=C1OC=CC2(CC)OC1S2(=O)=O | false | CCC12CCCC(C)C(C1)C2(C)C | C=C1OC=CC2OC1S2(=O)=O | 202.231 | 46.1798 | 0.9214 | 4 | 0 | 23 | 52.6 |
NCC(=C)OC1=CSN=C1OC=O | C=C(CN)Oc1csnc1OC=O | false | CCCC1CCCC1CC(C)CC | c1cnsc1 | 200.219 | 47.6284 | 0.5295 | 6 | 1 | 21 | 74.44 |
OS(=O)(=O)C1(OC11CCCC1)C=C | C=CC1(S(=O)(=O)O)OC12CCCC2 | false | CCC1(C(C)(C)C)CC12CCCC2 | C1CCC2(C1)CO2 | 204.247 | 46.7606 | 1.0995 | 3 | 1 | 25 | 66.9 |
O=CNC1=NC(=NS1)C1OCC=C1 | O=CNc1nc(C2C=CCO2)ns1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CC(c2ncsn2)OC1 | 197.219 | 47.4287 | 0.7339 | 5 | 1 | 20 | 64.11 |
CC1=C(C)OC2=C(C1)SC(O)=C2Cl | CC1=C(C)Oc2c(sc(O)c2Cl)C1 | false | CC1CC2CC(C)C(C)C2CC1C | C1=COc2ccsc2C1 | 216.689 | 53.6998 | 3.3359 | 3 | 1 | 22 | 29.46 |
S=C1NCC2=CC3(CN12)OC3C#N | N#CC1OC12C=C1CNC(=S)N1C2 | false | CCC1CC12CC1CCC(C)C1C2 | S=C1NCC2=CC3(CO3)CN12 | 193.231 | 48.6067 | -0.26482 | 3 | 1 | 20 | 51.59 |
N=C1CS(=O)(=O)C(=CC#C)N=CN1 | C#CC=C1N=CNC(=N)CS1(=O)=O | false | CCCC1CCCC(C)CC1(C)C | C=C1N=CNC(=N)CS1(=O)=O | 197.219 | 50.0572 | -0.51543 | 4 | 2 | 20 | 82.38 |
COS(=O)(=O)C(C)=C(N)C=CCN | COS(=O)(=O)C(C)=C(N)C=CCN | true | CCCCC(C)C(C)C(C)(C)CC | 206.267 | 51.0106 | -0.3323 | 5 | 2 | 27 | 95.41 |
|
C(CC1=NSC2=C1ON=C2)C1CO1 | c1noc2c(CCC3CO3)nsc12 | false | C1CC2CCC(CCC3CC3)C2C1 | c1noc2c(CCC3CO3)nsc12 | 196.231 | 47.742 | 1.6157 | 5 | 0 | 21 | 51.45 |
CC1=CC2=C(S1)C(C=C)C1CC2C1 | C=CC1c2sc(C)cc2C2CC1C2 | false | CCC1C2CC(C2)C2CC(C)CC12 | c1cc2c(s1)CC1CC2C1 | 190.311 | 57.459 | 3.83332 | 1 | 0 | 27 | 0 |
C=COCC1C2NS(=O)(=O)COC12 | C=COCC1C2NS(=O)(=O)COC12 | true | CCCCC1C2CCC(C)(C)CC12 | O=S1(=O)COC2CC2N1 | 205.235 | 45.2225 | -0.5794 | 4 | 1 | 24 | 64.63 |
CN=C1N(C)NS(=O)(=O)C(=C)N1C | C=C1N(C)C(=NC)N(C)NS1(=O)=O | false | CCC1C(C)CC(C)(C)C(C)C1C | C=C1NC(=N)NNS1(=O)=O | 204.255 | 50.0805 | -0.845 | 3 | 1 | 25 | 65.01 |
COC=C1OC(C)CN1S(N)(=O)=O | COC=C1OC(C)CN1S(N)(=O)=O | true | CCCC1CC(C)CC1C(C)(C)C | C=C1NCCO1 | 208.239 | 45.4522 | -0.6441 | 4 | 1 | 25 | 81.86 |
CNC1=C2C=NC(N)=C(C)C2=CS1 | CNc1scc2c(C)c(N)ncc12 | false | CCC1CCC2C(C)C(C)CCC12 | c1cc2cscc2cn1 | 193.275 | 58.3161 | 2.22862 | 4 | 2 | 24 | 50.94 |
CCNC1=C2N(OC=C2C)C=C1Cl | CCNc1c(Cl)cn2occ(C)c12 | false | CCCC1C(C)CC2CCC(C)C21 | c1cc2ccon2c1 | 198.653 | 53.5737 | 2.92592 | 3 | 1 | 24 | 29.58 |
OC12CC3CC1C1C(NS1(=O)=O)C23 | O=S1(=O)NC2C3C4CC(C21)C3(O)C4 | false | CC1(C)CC2C1C1CC3CC1(C)C32 | O=S1(=O)NC2C3C4CC3C(C4)C21 | 201.247 | 44.2853 | -0.9427 | 3 | 2 | 24 | 66.4 |
CC=C1COS(=O)(=O)CC(CO)=C1 | CC=C1C=C(CO)CS(=O)(=O)OC1 | false | CCC1CCC(C)(C)CC(CC)C1 | C=C1C=CCS(=O)(=O)OC1 | 204.247 | 48.6646 | 0.2114 | 4 | 1 | 25 | 63.6 |
CCN(CS(=O)(=O)OC)C(=N)OC | CCN(CS(=O)(=O)OC)C(=N)OC | true | CCC(C)C(CC)CC(C)(C)CC | 210.255 | 47.9115 | -0.17683 | 5 | 1 | 27 | 79.69 |
|
COC1=CN2C(OC3=NSC=C23)=N1 | COc1cn2c(n1)oc1nscc12 | false | CCC1CC2CC3CCCC3C2C1 | c1cn2c(n1)oc1nscc12 | 195.203 | 47.188 | 1.5456 | 6 | 0 | 18 | 52.56 |
CC1=NOC(OC2=NSC=C2Cl)=C1 | Cc1cc(Oc2nscc2Cl)on1 | false | CC1CCC(CC2CCCC2C)C1 | c1cc(Oc2ccsn2)on1 | 216.649 | 48.438 | 2.88522 | 5 | 0 | 18 | 48.15 |
CC1=NN(CC2=CNC=C2Cl)C=N1 | Cc1ncn(Cc2c[nH]cc2Cl)n1 | false | CC1CCC(CC2CCCC2C)C1 | c1ncn(Cc2cc[nH]c2)n1 | 196.641 | 49.6637 | 1.61632 | 3 | 1 | 22 | 46.5 |
CC12CC(=CC#N)C(C1O)S2(=O)=O | CC12CC(=CC#N)C(C1O)S2(=O)=O | true | CCCC1CC2(C)C(C)C1C2(C)C | C=C1CC2CC1S2(=O)=O | 199.231 | 45.4326 | -0.24332 | 4 | 1 | 22 | 78.16 |
CCCC=CC(=O)OC1=CN=NS1 | CCCC=CC(=O)Oc1cnns1 | false | CCCCCC(C)CC1CCCC1 | c1csnn1 | 198.247 | 49.592 | 1.7998 | 5 | 0 | 23 | 52.08 |
CCC(=C)C(N)CC1=NOC=C1Cl | C=C(CC)C(N)Cc1nocc1Cl | false | CCC(C)C(C)CC1CCCC1C | c1cnoc1 | 200.669 | 52.6234 | 2.164 | 3 | 1 | 26 | 52.05 |
CNC(=S)N1CC(C1)C(=O)C(C)=C | C=C(C)C(=O)C1CN(C(=S)NC)C1 | false | CCC(C)C1CC(C(C)C(C)C)C1 | C1CNC1 | 198.291 | 56.5417 | 0.5677 | 2 | 1 | 27 | 32.34 |
COC1=CC=C(S1)C#CC(=O)C=O | COc1ccc(C#CC(=O)C=O)s1 | false | CCC(C)CCC1CCC(CC)C1 | c1ccsc1 | 194.211 | 48.82 | 0.8762 | 4 | 0 | 19 | 43.37 |
NS(=O)(=O)C1CC(=O)NN1CC#N | N#CCN1NC(=O)CC1S(N)(=O)=O | false | CCCC1CC(C)CC1C(C)(C)C | O=C1CCNN1 | 204.211 | 41.9739 | -2.13852 | 5 | 2 | 21 | 116.29 |
CC(C)(CO)C=CC1=CSC(N)=N1 | CC(C)(C=Cc1csc(N)n1)CO | false | CCC(C)(C)CCC1CCC(C)C1 | c1cscn1 | 198.291 | 56.4272 | 1.757 | 4 | 2 | 27 | 59.14 |
CC#CC(C)(C)N1C(=N)CNC1=S | CC#CC(C)(C)N1C(=N)CNC1=S | true | CCCC(C)(C)C1C(C)CCC1C | N=C1CNC(=S)N1 | 195.291 | 57.6954 | 0.95567 | 2 | 2 | 26 | 39.12 |
CCC12CN(C1)CCN(O)S2(=O)=O | CCC12CN(CCN(O)S1(=O)=O)C2 | false | CCC12CC(CCC(C)C1(C)C)C2 | O=S1(=O)NCCN2CC1C2 | 206.267 | 46.8743 | -0.5146 | 4 | 1 | 27 | 60.85 |
C#CC1OC1C1CC1C1=NSN=N1 | C#CC1OC1C1CC1c1nnsn1 | false | CCC1CC1C1CC1C1CCCC1 | C1OC1C1CC1c1nnsn1 | 193.231 | 46.046 | 0.4372 | 5 | 0 | 20 | 51.2 |
CS(=O)(=O)C(=C)C(=O)C1=NN=CS1 | C=C(C(=O)c1nncs1)S(C)(=O)=O | false | CC(C1CCCC1)C(C)C(C)(C)C | c1nncs1 | 218.259 | 48.2233 | 0.2791 | 6 | 0 | 19 | 76.99 |
CC1=NN(C=N1)C1=CS(=O)(=O)OC1 | Cc1ncn(C2=CS(=O)(=O)OC2)n1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)C=C(n2cncn2)CO1 | 201.207 | 43.9038 | -0.25508 | 6 | 0 | 20 | 74.08 |
NC1=CC2=C(S1)C1=C(CO2)SN=N1 | Nc1cc2c(s1)-c1nnsc1CO2 | false | CC1CC2CCC3CCCC3C2C1 | c1cc2c(s1)-c1nnsc1CO2 | 211.271 | 51.9664 | 1.7412 | 6 | 1 | 18 | 61.03 |
CCNC1=C(SN=C1)N(C)C(C)=N | CCNc1cnsc1N(C)C(C)=N | false | CCCC1CCCC1C(C)C(C)C | c1cnsc1 | 198.295 | 58.0814 | 2.00827 | 4 | 2 | 27 | 52.01 |
O=S(=O)(NOCC#N)C=CN1CC1 | N#CCONS(=O)(=O)C=CN1CC1 | false | CCCCCC(C)(C)CCC1CC1 | C1CN1 | 203.223 | 44.3335 | -0.85222 | 5 | 1 | 22 | 82.2 |
CCS(=O)(=O)C#CC=CC(C)(C)O | CCS(=O)(=O)C#CC=CC(C)(C)O | true | CCC(C)(C)CCCCC(C)(C)C | 202.275 | 52.6746 | 0.7091 | 3 | 1 | 27 | 54.37 |
|
COCC1=NC=CC(Cl)=C1N1CC1 | COCc1nccc(Cl)c1N1CC1 | false | CCCC1CCCC(C)C1C1CC1 | c1cncc(N2CC2)c1 | 198.653 | 52.173 | 1.7014 | 3 | 0 | 24 | 25.13 |
CC(=C)C12CC(N)(C1)S(=O)(=O)OC2 | C=C(C)C12COS(=O)(=O)C(N)(C1)C2 | false | CC(C)C12CCC(C)(C)C(C)(C1)C2 | O=S1(=O)OCC2CC1C2 | 203.263 | 48.2712 | 0.3577 | 4 | 1 | 26 | 69.39 |
O(C=CC1=NOC=C1)C1=NC=CS1 | C(=Cc1ccon1)Oc1nccs1 | false | C1CCC(CCCC2CCCC2)C1 | C(=Cc1ccon1)Oc1nccs1 | 194.215 | 48.279 | 2.1808 | 5 | 0 | 19 | 48.15 |
CC1(CNC(=S)NN1)C(O)CC=O | CC1(C(O)CC=O)CNC(=S)NN1 | false | CCCC(C)C1(C)CCC(C)CC1 | S=C1NCCNN1 | 203.267 | 51.9649 | -1.3227 | 4 | 4 | 26 | 73.39 |
OC12CC1CN=C1NC(=S)N3CC213 | OC12CC1CN=C1NC(=S)N3CC132 | false | CC1CC2CCC3CC3(C)C23CC13 | S=C1NC2=NCC3CC3C23CN13 | 195.247 | 50.5295 | -0.908 | 3 | 2 | 22 | 47.63 |
O=S(=O)(C=CCC1CNC1)C1CC1 | O=S(=O)(C=CCC1CNC1)C1CC1 | true | CC(C)(CCCC1CCC1)C1CC1 | O=S(=O)(C=CCC1CNC1)C1CC1 | 201.291 | 52.0585 | 0.6868 | 3 | 1 | 28 | 46.17 |
OC1C=C(CN2C1CNC2=S)C#C | C#CC1=CC(O)C2CNC(=S)N2C1 | false | CCC1CC(C)C2CCC(C)C2C1 | S=C1NCC2CC=CCN12 | 194.259 | 54.0175 | -0.5208 | 2 | 2 | 23 | 35.5 |
CCC1CC(C=O)C2=C(Cl)C=NN12 | CCC1CC(C=O)c2c(Cl)cnn21 | false | CCC1CC(CC)C2C(C)CCC12 | c1cc2n(n1)CCC2 | 198.653 | 49.987 | 2.1738 | 3 | 0 | 24 | 34.89 |
CC1C=COC2C3C2S(=O)(=O)CC13 | CC1C=COC2C3C1CS(=O)(=O)C23 | false | CC1CCCC2C3C1CC(C)(C)C23 | O=S1(=O)CC2CC=COC3C2C31 | 200.259 | 47.7318 | 0.578 | 3 | 0 | 25 | 43.37 |
CS(=O)(=O)C(=O)N1CC2CNCC12 | CS(=O)(=O)C(=O)N1CC2CNCC21 | false | CC(C1CC2CCCC21)C(C)(C)C | C1NCC2NCC12 | 204.251 | 47.0935 | -0.9454 | 4 | 1 | 25 | 66.48 |
CCON(C(N)=S)C1=CCN=CN1 | CCON(C(N)=S)C1=CCN=CN1 | true | CCCC(C(C)C)C1CCCCC1 | C1=CNC=NC1 | 200.267 | 54.8281 | -0.0436 | 4 | 2 | 25 | 62.88 |
CC1CN1CC1(C)CC1S(C)(=O)=O | CC1CN1CC1(C)CC1S(C)(=O)=O | true | CC1CC1CC1(C)CC1C(C)(C)C | C1CC1CN1CC1 | 203.307 | 52.3908 | 0.5137 | 3 | 0 | 30 | 37.15 |
CC(C(O)C=C)C(=C)C1=CSC=C1 | C=CC(O)C(C)C(=C)c1ccsc1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1ccsc1 | 194.299 | 58.7208 | 2.9443 | 2 | 1 | 27 | 20.23 |
CC(NC1CC1CS(O)(=O)=O)=NN | CC(=NN)NC1CC1CS(=O)(=O)O | false | CCC(C)CC1CC1CC(C)(C)C | C1CC1 | 207.255 | 48.7427 | -0.8556 | 4 | 3 | 26 | 104.78 |
CC1CNC(=N)N2OCS(=O)(=O)C12 | CC1CNC(=N)N2OCS(=O)(=O)C12 | true | CC1CCC(C)C2C1CCC2(C)C | N=C1NCCC2N1OCS2(=O)=O | 205.239 | 45.3922 | -0.89393 | 4 | 2 | 24 | 82.49 |
COS(=O)(=O)CC(=C)CN(O)C=N | C=C(CN(O)C=N)CS(=O)(=O)OC | false | CCC(C)CC(C)CC(C)(C)CC | 208.239 | 47.212 | -0.18293 | 5 | 2 | 25 | 90.69 |
|
CN1CC(C)=CC(=C)C(=C)S1(=O)=O | C=C1C=C(C)CN(C)S(=O)(=O)C1=C | false | CC1CC(C)C(C)C(C)(C)C(C)C1 | C=C1C=CCNS(=O)(=O)C1=C | 199.275 | 53.5868 | 1.2778 | 2 | 0 | 26 | 37.38 |
CCCC1=NC(=C)C(NC(N)=S)=N1 | C=C1N=C(CCC)N=C1NC(N)=S | false | CCCC1CC(C)C(CC(C)C)C1 | C=C1C=NC=N1 | 196.279 | 58.8391 | 0.944 | 3 | 2 | 25 | 62.77 |
CC(O)C=C(CC#C)C1=NN=NS1 | C#CCC(=CC(C)O)c1nnns1 | false | CCCC(CC(C)C)C1CCCC1 | c1nnns1 | 195.247 | 50.8118 | 0.7206 | 5 | 1 | 22 | 58.9 |
NC(=O)C1C2CCN1C1=CSC=C21 | NC(=O)C1C2CCN1c1cscc12 | false | CC(C)C1C2CCC1C1CCCC12 | c1scc2c1C1CCN2C1 | 194.259 | 52.0054 | 0.9093 | 3 | 1 | 23 | 46.33 |
CCNCC1(CC1)C1=NC=C(O)S1 | CCNCC1(c2ncc(O)s2)CC1 | false | CCCCC1(C2CCC(C)C2)CC1 | c1csc(C2CC2)n1 | 198.291 | 53.2345 | 1.4898 | 4 | 2 | 27 | 45.15 |
OCC1=CC(=CS1)N=CNCC#C | C#CCNC=Nc1csc(CO)c1 | false | CCCCCCC1CCC(CC)C1 | c1ccsc1 | 194.259 | 55.2295 | 1.123 | 3 | 2 | 23 | 44.62 |
CC1C=CC23CNC(=S)N2C(=O)C13 | CC1C=CC23CNC(=S)N2C(=O)C13 | true | CC1CCC23CCC(C)C2C(C)C13 | O=C1C2CC=CC23CNC(=S)N13 | 194.259 | 51.9717 | 0.2776 | 2 | 1 | 23 | 32.34 |
COC(=C)CS(=O)(=O)C(C)N(C)C | C=C(CS(=O)(=O)C(C)N(C)C)OC | false | CCC(C)CC(C)(C)C(C)C(C)C | 207.295 | 53.0848 | 0.4689 | 4 | 0 | 30 | 46.61 |
|
C1NC11CC(C2OC12)C1=NSC=N1 | c1nc(C2CC3(CN3)C3OC23)ns1 | false | C1CCC(C2CC3(CC3)C3CC23)C1 | c1nc(C2CC3(CN3)C3OC23)ns1 | 195.247 | 46.6617 | 0.1348 | 5 | 1 | 22 | 60.25 |
COC=CC12CC1N(C=C2)C(N)=S | COC=CC12C=CN(C(N)=S)C1C2 | false | CCCCC12CCC(C(C)C)C1C2 | C1=CC2CC2N1 | 196.275 | 54.7514 | 0.9781 | 2 | 1 | 25 | 38.49 |
CC12CC1(COC2)C#CS(C)(=O)=O | CC12COCC1(C#CS(C)(=O)=O)C2 | false | CC(C)(C)CCC12CCCC1(C)C2 | C1OCC2CC12 | 200.259 | 48.5958 | 0.4185 | 3 | 0 | 25 | 43.37 |
CC1=CCOC(=C1)S(=O)(=O)NC=C | C=CNS(=O)(=O)C1=CC(C)=CCO1 | false | CCCC(C)(C)C1CCCC(C)C1 | C1=CCOC=C1 | 201.247 | 50.0445 | 0.8672 | 3 | 1 | 24 | 55.4 |
CCC1=CN(OC)C2=C1C=C(N)S2 | CCc1cn(OC)c2sc(N)cc12 | false | CCC1CC(CC)C2CC(C)CC12 | c1cc2ccsc2[nH]1 | 196.275 | 56.1094 | 1.9058 | 4 | 1 | 25 | 40.18 |
OC1CC#CCNC2=CN=C(C1)S2 | OC1CC#CCNc2cnc(s2)C1 | false | CC1CCCCCC2CCC(C1)C2 | C1#CCNc2cnc(s2)CCC1 | 194.259 | 52.7075 | 0.8655 | 4 | 2 | 23 | 45.15 |
C1OC2C3CC1N=C1C=NSN1C23 | C1=NSN2C1=NC1COC3C(C1)C32 | false | C1CC2CC3CCC4C(C3)C4C2C1 | C1=NSN2C1=NC1COC3C(C1)C32 | 195.247 | 50.78 | 0.504 | 5 | 0 | 22 | 37.19 |
CS(=O)(=O)CC=NN=CC=CC#N | CS(=O)(=O)CC=NN=CC=CC#N | true | CCCCCCCCCC(C)(C)C | 199.235 | 51.4478 | 0.16738 | 5 | 0 | 22 | 82.65 |
|
C#CC1=COC(CC2=NSN=C2)=C1 | C#Cc1coc(Cc2cnsn2)c1 | false | CCC1CCC(CC2CCCC2)C1 | c1coc(Cc2cnsn2)c1 | 190.227 | 49.358 | 1.7032 | 4 | 0 | 19 | 38.92 |
CC(=C)C1CC(CNS1(=O)=O)=NO | C=C(C)C1CC(=NO)CNS1(=O)=O | false | CCC1CCC(C)(C)C(C(C)C)C1 | N=C1CCS(=O)(=O)NC1 | 204.251 | 49.363 | 0.0844 | 4 | 2 | 25 | 78.76 |
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