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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CSN(C(CC#N)C#C)C1=N | C#CC(CC#N)n1scc(N)c1=N | false | CCCC(CC)C1CCC(C)C1C | N=c1ccs[nH]1 | 192.247 | 50.6761 | 0.69925 | 5 | 2 | 21 | 78.59 |
CCC1CC11ONC(=S)N(N)C1=O | CCC1CC12ONC(=S)N(N)C2=O | false | CCC1CC12CCC(C)C(C)C2C | O=C1NC(=S)NOC12CC2 | 201.251 | 48.9811 | -0.3229 | 4 | 2 | 24 | 67.59 |
CC1=C(SC2=C1COC2)C1CCN1 | Cc1c(C2CCN2)sc2c1COC2 | false | CC1C2CCCC2CC1C1CCC1 | c1c(C2CCN2)sc2c1COC2 | 195.287 | 52.9097 | 2.12112 | 3 | 1 | 26 | 21.26 |
CC(C)NC(=N)C1=COC(O)=C1Cl | CC(C)NC(=N)c1coc(O)c1Cl | false | CC(C)CC(C)C1CCC(C)C1C | c1ccoc1 | 202.641 | 50.4832 | 1.96197 | 3 | 3 | 24 | 69.25 |
NC(=N)C1CCN2C(=O)SC(N)=C12 | N=C(N)C1CCn2c1c(N)sc2=O | false | CC(C)C1CCC2C(C)CC(C)C12 | O=c1scc2n1CCC2 | 198.251 | 52.2635 | -0.08473 | 5 | 3 | 23 | 97.89 |
CC1C2NS(=O)(=O)C(C12)N1CCC1 | CC1C2NS(=O)(=O)C(N3CCC3)C12 | false | CC1C2CC(C)(C)C(C3CCC3)C12 | O=S1(=O)NC2CC2C1N1CCC1 | 202.279 | 48.4755 | -0.4143 | 3 | 1 | 27 | 49.41 |
CC(C)C1(C)C2CCS(=O)(=O)NC12 | CC(C)C1(C)C2CCS(=O)(=O)NC21 | false | CC(C)C1(C)C2CCC(C)(C)CC21 | O=S1(=O)CCC2CC2N1 | 203.307 | 51.7625 | 0.9702 | 2 | 1 | 30 | 46.17 |
NC(=S)NC1=CCC2=C(COC2)O1 | NC(=S)NC1=CCC2=C(COC2)O1 | true | CC(C)CC1CCC2CCCC2C1 | C1=COC2=C(C1)COC2 | 198.247 | 51.5511 | 0.3656 | 3 | 2 | 23 | 56.51 |
CC(N)CN=C(N)C#CS(N)(=O)=O | CC(N)CN=C(N)C#CS(N)(=O)=O | true | CC(C)CCC(C)CCC(C)(C)C | 204.255 | 51.022 | -2.0598 | 4 | 3 | 25 | 124.56 | |
ON=C1NC(=S)N2CC3NC3C=C12 | ON=C1NC(=S)N2CC3NC3C=C12 | true | CCC1CC(C)C2CC3CC3CC12 | N=C1NC(=S)N2CC3NC3C=C12 | 196.235 | 50.4559 | -0.7979 | 4 | 3 | 21 | 69.8 |
CNN=C(C)C12CC(C1)S(=O)(=O)N2 | CNN=C(C)C12CC(C1)S(=O)(=O)N2 | true | CCCC(C)C12CC(C1)C(C)(C)C2 | O=S1(=O)NC2CC1C2 | 203.267 | 49.9772 | -0.5841 | 4 | 2 | 26 | 70.56 |
CC(N1N=CCN=C1C)S(C)(=O)=O | CC1=NCC=NN1C(C)S(C)(=O)=O | false | CC1CCCCC1C(C)C(C)(C)C | C1=NCC=NN1 | 203.267 | 52.6128 | 0.0968 | 5 | 0 | 26 | 62.1 |
OC1=CC=C(S1)C1OC=CC1C=C | C=CC1C=COC1c1ccc(O)s1 | false | CCC1CCCC1C1CCC(C)C1 | C1=COC(c2cccs2)C1 | 194.255 | 52.6368 | 2.8409 | 3 | 1 | 23 | 29.46 |
OCCC1=NN=NC(CCO)=C1Cl | OCCc1nnnc(CCO)c1Cl | false | CCCC1CCCC(CCC)C1C | c1cnnnc1 | 203.629 | 46.4166 | -0.4054 | 5 | 2 | 23 | 79.13 |
CNN1CCN(C2CC(O)C2)C1=S | CNN1CCN(C2CC(O)C2)C1=S | true | CCC1CCC(C2CC(C)C2)C1C | S=C1NCCN1C1CCC1 | 201.295 | 54.0985 | -0.4534 | 3 | 2 | 28 | 38.74 |
NCCC#CC1CNC(=S)NN=C1 | NCCC#CC1C=NNC(=S)NC1 | false | CCCCCC1CCCC(C)CC1 | S=C1NCCC=NN1 | 196.279 | 57.1658 | -0.5817 | 3 | 3 | 25 | 62.44 |
NC(CC1=C(CC#C)SN=N1)C#C | C#CCc1snnc1CC(N)C#C | false | CCCC1CCCC1CC(C)CC | c1csnn1 | 191.259 | 52.9584 | 0.2168 | 4 | 1 | 22 | 51.8 |
NC1CCC#CC(=C)C2=NC1=CS2 | C=C1C#CCCC(N)c2csc1n2 | false | CC1CCCCC(C)C2CCC1C2 | C=C1C#CCCCc2csc1n2 | 190.271 | 55.0864 | 1.9533 | 3 | 1 | 23 | 38.91 |
CNC1=C(C=C(S1)C1CN1)C1CO1 | CNc1sc(C2CN2)cc1C1CO1 | false | CCC1CC(C2CC2)CC1C1CC1 | c1sc(C2CN2)cc1C1CO1 | 196.275 | 53.3024 | 1.5054 | 4 | 2 | 25 | 46.5 |
O=C1NC2=C(N1)S(=O)(=O)OC1CC21 | O=c1[nH]c2c([nH]1)S(=O)(=O)OC1CC21 | false | CC1CC2C3CC3CC(C)(C)C2C1 | O=c1[nH]c2c([nH]1)S(=O)(=O)OC1CC21 | 202.191 | 40.8302 | -0.7222 | 4 | 2 | 19 | 92.02 |
OCC1C=NN=CS(=O)(=O)C11CC1 | O=S1(=O)C=NN=CC(CO)C12CC2 | false | CCC1CCCCC(C)(C)C12CC2 | O=S1(=O)C=NN=CCC12CC2 | 202.235 | 48.4446 | -0.43 | 5 | 1 | 23 | 79.09 |
CC1=CC(C)(CC2=CSN=C2)OC1 | CC1=CC(C)(Cc2cnsc2)OC1 | false | CC1CCC(C)(CC2CCCC2)C1 | C1=CC(Cc2cnsc2)OC1 | 195.287 | 53.932 | 2.4208 | 3 | 0 | 26 | 22.12 |
CC1OC1C1C(O)CC2=NSN=C12 | CC1OC1C1c2nsnc2CC1O | false | CC1CC1C1C(C)CC2CCCC21 | C1CC(C2CO2)c2nsnc21 | 198.247 | 46.6958 | 0.326 | 5 | 1 | 23 | 58.54 |
CN1CCC(=C)COC=NNC1=S | C=C1CCN(C)C(=S)NN=COC1 | false | CC1CCCCCC(C)C(C)CC1 | C=C1CCNC(=S)NN=COC1 | 199.279 | 56.5647 | 0.7125 | 3 | 1 | 26 | 36.86 |
CC1NC(CO)C2NNC(=S)NC12 | CC1NC(CO)C2NNC(=S)NC12 | true | CCC1CC(C)C2CC(C)CCC12 | S=C1NNC2CNCC2N1 | 202.283 | 53.0526 | -1.9415 | 4 | 5 | 27 | 68.35 |
CN1SC=C2N=C3CC=CN3N=C12 | CN1SC=C2N=C3CC=CN3N=C21 | false | CC1CCC2CC3CCCC3CC12 | C1=CN2N=C3NSC=C3N=C2C1 | 192.247 | 53.903 | 1.3664 | 5 | 0 | 21 | 31.2 |
OCC1OC(OC=C)C2=C1SN=C2 | C=COC1OC(CO)c2sncc21 | false | CCCC1CC(CC)C2CCCC12 | c1nsc2c1COC2 | 199.231 | 47.0488 | 1.3654 | 5 | 1 | 22 | 51.58 |
CC1=CCOS(=O)(=O)OCC1CO | CC1=CCOS(=O)(=O)OCC1CO | true | CCC1CCC(C)(C)CCCC1C | O=S1(=O)OCC=CCCO1 | 208.235 | 45.1566 | -0.1672 | 5 | 1 | 25 | 72.83 |
C1C2C=CC11CC2N=C2C=CSN12 | C1=CC2=NC3CC4(C=CC3C4)N2S1 | false | C1CC2CC3CC4(CCC3C4)C2C1 | C1=CC2=NC3CC4(C=CC3C4)N2S1 | 190.271 | 54.388 | 1.9632 | 3 | 0 | 23 | 15.6 |
CC1C2NS(=O)(=O)C2C(C)(O)C1=O | CC1C(=O)C(C)(O)C2C1NS2(=O)=O | false | CC1C2CC(C)(C)C2C(C)(C)C1C | O=C1CC2NS(=O)(=O)C2C1 | 205.235 | 44.4263 | -1.3736 | 4 | 2 | 24 | 83.47 |
CC(=O)N1OCCC1S(=O)(=O)C#C | C#CS(=O)(=O)C1CCON1C(C)=O | false | CCC(C)(C)C1CCCC1C(C)C | C1CNOC1 | 203.219 | 44.6298 | -0.4982 | 4 | 0 | 22 | 63.68 |
NCC1C=CNC(=S)N2NCC=C12 | NCC1C=CNC(=S)N2NCC=C12 | true | CCC1CCCC(C)C2CCCC12 | S=C1NC=CCC2=CCNN12 | 196.279 | 55.3428 | -0.3328 | 3 | 3 | 25 | 53.32 |
CC1=C2CCC=CN2C(S1)=NC=O | Cc1sc(=NC=O)n2c1CCC=C2 | false | CCCC1CC(C)C2CCCCC12 | N=c1scc2n1C=CCC2 | 194.259 | 52.324 | 1.33202 | 3 | 0 | 23 | 34.36 |
CN1SC(=O)C2=NC=C(C)C(Cl)=C12 | Cc1cnc2c(=O)sn(C)c2c1Cl | false | CC1CCC2C(C)CC(C)C2C1C | O=c1s[nH]c2cccnc12 | 214.677 | 54.608 | 1.95682 | 4 | 0 | 20 | 34.89 |
NN1C=CC2=C(SN=C2C=C)C1=N | C=Cc1nsc2c(=N)n(N)ccc12 | false | CCC1CCC2C(C)C(C)CCC12 | N=c1[nH]ccc2cnsc12 | 192.247 | 53.7061 | 0.93407 | 5 | 2 | 21 | 67.69 |
NN=CC1C2C1S(=O)(=O)NC21CC1 | NN=CC1C2C1S(=O)(=O)NC21CC1 | true | CCCC1C2C1C1(CC1)CC2(C)C | O=S1(=O)NC2(CC2)C2CC21 | 201.251 | 47.4679 | -0.9889 | 4 | 2 | 24 | 84.55 |
C=C1C=CN(N=CCC#N)S1(=O)=O | C=C1C=CN(N=CCC#N)S1(=O)=O | true | CCCCCC1CCC(C)C1(C)C | C=C1C=CNS1(=O)=O | 197.219 | 47.7608 | 0.55868 | 4 | 0 | 20 | 73.53 |
OC(C=C)C12CC(NS1(=O)=O)C2=O | C=CC(O)C12CC(NS1(=O)=O)C2=O | false | CCC(C)C12CC(CC1(C)C)C2C | O=C1C2CC1S(=O)(=O)N2 | 203.219 | 44.4023 | -1.4535 | 4 | 2 | 22 | 83.47 |
CCS(=O)(=O)NC1C=COCC1N | CCS(=O)(=O)NC1C=COCC1N | true | CCC(C)(C)CC1CCCCC1C | C1=COCCC1 | 206.267 | 49.4519 | -0.8345 | 4 | 2 | 27 | 81.42 |
C=C1C=CC2=C1C1=C(COCC1)S2 | C=C1C=Cc2sc3c(c21)CCOC3 | false | CC1CCC2CC3CCCCC3C12 | C=C1C=Cc2sc3c(c21)CCOC3 | 190.267 | 55.747 | 2.8608 | 2 | 0 | 23 | 9.23 |
C#CC1CC(OC2=NC=NS2)C=C1 | C#CC1C=CC(Oc2ncns2)C1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(Oc2ncns2)CC1 | 192.243 | 50.405 | 1.4948 | 4 | 0 | 21 | 35.01 |
OC1CCS(=O)(=O)NC1=CC1CN1 | O=S1(=O)CCC(O)C(=CC2CN2)N1 | false | CC1CCC(C)(C)CC1CC1CC1 | O=S1(=O)CCCC(=CC2CN2)N1 | 204.251 | 47.42 | -1.4739 | 4 | 3 | 25 | 88.34 |
CC1=NC=C(C2=NSN=C2)S1(=O)=O | CC1=NC=C(c2cnsn2)S1(=O)=O | false | CC1CCC(C2CCCC2)C1(C)C | O=S1(=O)C=NC=C1c1cnsn1 | 215.259 | 49.9148 | 0.6833 | 6 | 0 | 18 | 72.28 |
CC12C(ON(C=C)S1(=O)=O)C2C=O | C=CN1OC2C(C=O)C2(C)S1(=O)=O | false | CCC1CC2C(CC)C2(C)C1(C)C | O=S1(=O)NOC2CC21 | 203.219 | 43.7878 | -0.3371 | 4 | 0 | 22 | 63.68 |
O=S1(=O)C2CC3CC(NCC13)C=C2 | O=S1(=O)C2C=CC3CC(C2)C1CN3 | false | CC1(C)C2CCC3CCC1C(C3)C2 | O=S1(=O)C2C=CC3CC(C2)C1CN3 | 199.275 | 50.1505 | 0.09 | 3 | 1 | 26 | 46.17 |
CC(O)C1=C(Cl)C=C(C)N1CC=C | C=CCn1c(C)cc(Cl)c1C(C)O | false | CCCC1C(C)CC(C)C1C(C)C | c1cc[nH]c1 | 199.681 | 55.0098 | 2.68922 | 2 | 1 | 27 | 25.16 |
OC1C=CCCC2=NSC(=N2)C1=C | C=C1c2nc(ns2)CCC=CC1O | false | CC1CCCCC2CCC(C2)C1C | C=C1CC=CCCc2nsc1n2 | 194.259 | 52.4108 | 1.4146 | 4 | 1 | 23 | 46.01 |
OC1C(=O)C2(CN2)C2CN2S1(=O)=O | O=C1C(O)S(=O)(=O)N2CC2C12CN2 | false | CC1C(C)C2(CC2)C2CC2C1(C)C | O=C1CS(=O)(=O)N2CC2C12CN2 | 204.207 | 41.1613 | -2.7565 | 5 | 2 | 21 | 96.39 |
CC(C)CN1CC(NC1=S)C(O)=O | CC(C)CN1CC(C(=O)O)NC1=S | false | CC(C)CC1CC(C(C)C)CC1C | S=C1NCCN1 | 202.279 | 53.5685 | 0.2857 | 2 | 2 | 27 | 52.57 |
CC(C1CC1)=C(NC(=S)NO)C#C | C#CC(NC(=S)NO)=C(C)C1CC1 | false | CCC(C)CC(CC)C(C)C1CC1 | C1CC1 | 196.275 | 54.9129 | 1.1569 | 2 | 3 | 25 | 44.29 |
O=C1NC=CC=COCS(=O)(=O)N1 | O=C1NC=CC=COCS(=O)(=O)N1 | true | CC1CCCCCCCC(C)(C)C1 | O=C1NC=CC=COCS(=O)(=O)N1 | 204.207 | 44.8192 | -0.3695 | 4 | 2 | 21 | 84.5 |
ON1CC2(CCNCC2=O)NC1=S | O=C1CNCCC12CN(O)C(=S)N2 | false | CC1CC2(CCCCC2C)CC1C | O=C1CNCCC12CNC(=S)N2 | 201.251 | 49.4509 | -1.1331 | 4 | 3 | 24 | 64.6 |
CN=C1N(C)SN=C1C#CCC#N | CN=c1c(C#CCC#N)nsn1C | false | CCCCCC1CCC(C)C1CC | N=c1cns[nH]1 | 192.247 | 49.68 | 0.27728 | 5 | 0 | 21 | 53.97 |
COCCNC(=S)N(C=O)N(C)C | COCCNC(=S)N(C=O)N(C)C | true | CCCCCC(C)C(CC)C(C)C | 205.283 | 54.0667 | -0.5577 | 4 | 1 | 28 | 44.81 | |
CC(=O)N1CC1(C)C1=CC=C(N)S1 | CC(=O)N1CC1(C)c1ccc(N)s1 | false | CC1CCC(C2(C)CC2C(C)C)C1 | c1csc(C2CN2)c1 | 196.275 | 53.4704 | 1.4076 | 3 | 1 | 25 | 46.1 |
O=CC12OS(=O)(=O)C3CC1CC2O3 | O=CC12OS(=O)(=O)C3CC1CC2O3 | true | CCC12CC(C)(C)C3CC1CC2C3 | O=S1(=O)OC2C3CC2OC1C3 | 204.203 | 40.1848 | -0.581 | 5 | 0 | 21 | 69.67 |
CC1=C(N=NS1)C1=NSC=C1C=C | C=Cc1csnc1-c1nnsc1C | false | CCC1CCCC1C1CCCC1C | c1cc(-c2csnn2)ns1 | 209.299 | 55.845 | 2.61302 | 5 | 0 | 20 | 38.67 |
OC1=CC2=C(N1)N=C(S2)C=CC=C | C=CC=Cc1nc2[nH]c(O)cc2s1 | false | CCCCC1CC2CC(C)CC2C1 | c1cc2scnc2[nH]1 | 192.243 | 54.8665 | 2.5292 | 3 | 2 | 21 | 48.91 |
CONC(=S)NCC(N)(CO)C#C | C#CC(N)(CO)CNC(=S)NOC | false | CCCC(C)CCC(C)(CC)CC | 203.267 | 53.5826 | -1.6651 | 4 | 4 | 26 | 79.54 | |
O=C(C1N=CNC1=O)C1=NC=CS1 | O=C1NC=NC1C(=O)c1nccs1 | false | CC1CCCC1C(C)C1CCCC1 | O=C1NC=NC1C(=O)c1nccs1 | 195.203 | 46.8672 | -0.1475 | 5 | 1 | 18 | 71.42 |
CC1=CC2ONS(=O)(=O)C2=C1C=C | C=CC1=C2C(C=C1C)ONS2(=O)=O | false | CCC1C(C)CC2CCC(C)(C)C21 | O=S1(=O)NOC2C=CC=C21 | 199.231 | 47.9085 | 0.6196 | 3 | 1 | 22 | 55.4 |
CCNC(=S)NNCCC1(N)CC1 | CCNC(=S)NNCCC1(N)CC1 | true | CCCC(C)CCCCC1(C)CC1 | C1CC1 | 202.327 | 58.1825 | -0.1436 | 3 | 4 | 31 | 62.11 |
OCC1CS(=O)(=O)NN2C=NCC12 | O=S1(=O)CC(CO)C2CN=CN2N1 | false | CCC1CC(C)(C)CC2CCCC12 | O=S1(=O)CCC2CN=CN2N1 | 205.239 | 46.4843 | -1.8446 | 5 | 2 | 24 | 82 |
NC(=O)C(=C)C1(O)CNCS1(=O)=O | C=C(C(N)=O)C1(O)CNCS1(=O)=O | false | CC(C)C(C)C1(C)CCCC1(C)C | O=S1(=O)CCNC1 | 206.223 | 45.0737 | -2.308 | 5 | 3 | 23 | 109.49 |
CC1CCNS(=O)(=O)C(C=C)C1O | C=CC1C(O)C(C)CCNS1(=O)=O | false | CCC1C(C)C(C)CCCC1(C)C | O=S1(=O)CCCCCN1 | 205.279 | 50.6953 | -0.1389 | 3 | 2 | 28 | 66.4 |
CNS(=O)(=O)CON1C=C(Cl)C=N1 | CNS(=O)(=O)COn1cc(Cl)cn1 | false | CCC(C)(C)CCC1CCC(C)C1 | c1cn[nH]c1 | 225.657 | 46.6635 | -0.5282 | 5 | 1 | 21 | 73.22 |
CN1SC(N)=C2CC(NN=C12)C#C | C#CC1CC2=C(N)SN(C)C2=NN1 | false | CCC1CCC2C(C)CC(C)C2C1 | C1=C2CCNN=C2NS1 | 194.263 | 54.3761 | 0.0589 | 5 | 2 | 23 | 53.65 |
CC(O)C1COC1C(C)S(N)(=O)=O | CC(O)C1COC1C(C)S(N)(=O)=O | true | CC(C)C1CCC1C(C)C(C)(C)C | C1COC1 | 209.267 | 47.48 | -0.9408 | 4 | 2 | 28 | 89.62 |
NC1=C(SN(O)C1=NO)C=CC=C | C=CC=Cc1sn(O)c(=NO)c1N | false | CCCCC1CC(C)C(CC)C1C | N=c1ccs[nH]1 | 199.235 | 50.4864 | 0.8582 | 6 | 3 | 22 | 83.77 |
CC12OC(CNC1(C)C=C)S2(=O)=O | C=CC1(C)NCC2OC1(C)S2(=O)=O | false | CCC1(C)CCC2CC1(C)C2(C)C | O=S1(=O)C2CNCC1O2 | 203.263 | 48.8025 | 0.0216 | 4 | 1 | 26 | 55.4 |
C=C1C2CC3C2OC1C(=O)S3(=O)=O | C=C1C2OC3C1CC3S(=O)(=O)C2=O | false | CC1C2CC3C2CC1C(C)C3(C)C | C=C1C2OC3C1CC3S(=O)(=O)C2=O | 200.215 | 43.6228 | -0.3465 | 4 | 0 | 21 | 60.44 |
ONC1=NSC2=C1C(OC2)C1CO1 | ONc1nsc2c1C(C1CO1)OC2 | false | CCC1CCC2CCC(C3CC3)C12 | c1nsc2c1C(C1CO1)OC2 | 200.219 | 44.7932 | 0.9143 | 6 | 2 | 21 | 66.91 |
CC1NC(=S)N2C=NOC2=NC1C | CC1N=C2ON=CN2C(=S)NC1C | false | CC1CC(C)C2CCCC2CC1C | S=C1NCCN=C2ON=CN12 | 198.251 | 53.5087 | 0.283 | 4 | 1 | 23 | 49.22 |
CCC(=O)C1=CSC(C=COC)=N1 | CCC(=O)c1csc(C=COC)n1 | false | CCCCC1CCC(C(C)CC)C1 | c1cscn1 | 197.259 | 52.7785 | 2.3529 | 4 | 0 | 24 | 39.19 |
CC1=NNS(=O)(=O)OC2(CO)CC12 | CC1=NNS(=O)(=O)OC2(CO)CC12 | true | CCC12CC1C(C)CCC(C)(C)C2 | O=S1(=O)NN=CC2CC2O1 | 206.223 | 44.1733 | -1.0221 | 5 | 2 | 23 | 87.99 |
NC1CN2C1C(=C)C(=C)N2C(N)=S | C=C1C(=C)N(C(N)=S)N2CC(N)C12 | false | CC(C)C1C(C)C(C)C2C(C)CC12 | C=C1NN2CCC2C1=C | 196.279 | 55.3738 | -0.458 | 3 | 2 | 25 | 58.52 |
OC12COC1(C#C)S(=O)(=O)C=CC2 | C#CC12OCC1(O)CC=CS2(=O)=O | false | CCC12CCC1(C)CCCC2(C)C | O=S1(=O)C=CCC2COC21 | 200.215 | 45.1426 | -0.5906 | 4 | 1 | 21 | 63.6 |
CC1=CN(OCCC=C)SC1=NO | C=CCCOn1cc(C)c(=NO)s1 | false | CCCCCC1CC(C)C(CC)C1 | N=c1cc[nH]s1 | 200.263 | 50.6565 | 1.15262 | 5 | 1 | 25 | 46.75 |
CC1=C(C=NS1)C(=C)C(C)(O)CN | C=C(c1cnsc1C)C(C)(O)CN | false | CCC(C)(C)C(C)C1CCCC1C | c1cnsc1 | 198.291 | 55.5632 | 1.17442 | 4 | 2 | 27 | 59.14 |
NC12C(ONC1=N)C1=CSC(O)=C21 | N=C1NOC2c3csc(O)c3C12N | false | CC1CCC2C3CCC(C)C3(C)C12 | N=C1NOC2c3cscc3C12 | 197.219 | 46.5376 | 0.17447 | 5 | 4 | 20 | 91.36 |
CC1=CC(OC1)C=NNC(=S)NO | CC1=CC(C=NNC(=S)NO)OC1 | false | CCC(C)CCCC1CCC(C)C1 | C1=CCOC1 | 201.251 | 52.6449 | 0.1706 | 4 | 3 | 24 | 65.88 |
CCN(C)C(C)C=CCS(N)(=O)=O | CCN(C)C(C)C=CCS(N)(=O)=O | true | CCC(C)C(C)CCCC(C)(C)C | 206.311 | 54.8802 | 0.1713 | 3 | 1 | 31 | 63.4 | |
N=CNN1C2CCC1C1=C2SN=C1 | N=CNN1C2CCC1c1sncc12 | false | CCCC1C2CCC1C1CCCC12 | c1nsc2c1C1CCC2N1 | 194.263 | 50.5884 | 1.44637 | 4 | 2 | 23 | 52.01 |
CN1NS(=O)(=O)OC(C#C)C1=NO | C#CC1OS(=O)(=O)NN(C)C1=NO | false | CCC1CC(C)(C)CC(C)C1CC | N=C1COS(=O)(=O)NN1 | 205.195 | 42.746 | -1.5127 | 5 | 2 | 20 | 91.23 |
CCC1=CCC2=CSC=C2C(=C)O1 | C=C1OC(CC)=CCc2cscc21 | false | CCC1CCC2CCCC2C(C)C1 | C=C1OC=CCc2cscc21 | 192.283 | 56.516 | 3.5854 | 2 | 0 | 25 | 9.23 |
CCC12NNC(=S)NC1C2C(C)=C | C=C(C)C1C2NC(=S)NNC21CC | false | CCC12CCC(C)CC1C2C(C)C | S=C1NNC2CC2N1 | 197.307 | 57.1191 | 0.692 | 2 | 3 | 28 | 36.09 |
CC(CCC=C)C1CN1S(C)(=O)=O | C=CCCC(C)C1CN1S(C)(=O)=O | false | CCCCC(C)C1CC1C(C)(C)C | C1CN1 | 203.307 | 53.9328 | 1.2325 | 2 | 0 | 30 | 37.15 |
CC#CC1NCC(=C1N)S(O)(=O)=O | CC#CC1NCC(S(=O)(=O)O)=C1N | false | CCCC1CCC(C(C)(C)C)C1C | C1=CCNC1 | 202.235 | 48.0027 | -0.9604 | 4 | 3 | 23 | 92.42 |
CN(OCC(C)=O)C(=S)N(C)C=N | CC(=O)CON(C)C(=S)N(C)C=N | false | CCC(C)C(C)C(C)CCC(C)C | 203.267 | 53.5407 | 0.26257 | 4 | 1 | 26 | 56.63 | |
CC12CC1CON=CS(=O)(=O)C2=C | C=C1C2(C)CC2CON=CS1(=O)=O | false | CC1C(C)(C)CCCCC2CC21C | C=C1C2CC2CON=CS1(=O)=O | 201.247 | 48.7178 | 0.9146 | 4 | 0 | 24 | 55.73 |
O=CC=CCCC1=C(C=CS1)C#C | C#Cc1ccsc1CCC=CC=O | false | CCCCCCC1CCCC1CC | c1ccsc1 | 190.267 | 55.779 | 2.4171 | 2 | 0 | 23 | 17.07 |
CC1C(C)C1NCC1=COC=C1Cl | CC1C(C)C1NCc1cocc1Cl | false | CC1CCCC1CCC1C(C)C1C | c1cc(CNC2CC2)co1 | 199.681 | 52.6737 | 2.677 | 2 | 1 | 27 | 25.17 |
CNNC(=O)NC(CO)S(C)(=O)=O | CNNC(=O)NC(CO)S(C)(=O)=O | true | CCCC(C)CC(CC)C(C)(C)C | 211.243 | 46.4447 | -2.217 | 5 | 4 | 26 | 107.53 | |
CC(=O)C=CC1=CC(=CS1)C(C)=O | CC(=O)C=Cc1cc(C(C)=O)cs1 | false | CC(C)CCC1CCC(C(C)C)C1 | c1ccsc1 | 194.255 | 54.0385 | 2.5529 | 3 | 0 | 23 | 34.14 |
COC1=C(C)C(C)=C(OC)S1(=O)=O | COC1=C(C)C(C)=C(OC)S1(=O)=O | true | CCC1C(C)C(C)C(CC)C1(C)C | O=S1(=O)C=CC=C1 | 204.247 | 48.3378 | 1.1706 | 4 | 0 | 25 | 52.6 |
CCCC(OS(=O)(=O)C=CN)C#C | C#CC(CCC)OS(=O)(=O)C=CN | false | CCCC(CC)CC(C)(C)CCC | 203.263 | 50.8612 | 0.5646 | 4 | 1 | 26 | 69.39 | |
CON1C(=S)NC=CC(C=C)C1=N | C=CC1C=CNC(=S)N(OC)C1=N | false | CCC1CCCC(C)C(CC)C1C | N=C1CC=CNC(=S)N1 | 197.263 | 55.1354 | 1.03107 | 3 | 2 | 24 | 48.35 |
OCC1=CC(C=C)(C#C)S(=O)(=O)O1 | C#CC1(C=C)C=C(CO)OS1(=O)=O | false | CCC1CC(C)(C)C(CC)(CC)C1 | O=S1(=O)CC=CO1 | 200.215 | 46.9346 | -0.2194 | 4 | 1 | 21 | 63.6 |
NNC=CC1=CC(CO)=C(S1)C#C | C#Cc1sc(C=CNN)cc1CO | false | CCCCC1CC(CC)C(CC)C1 | c1ccsc1 | 194.259 | 54.5339 | 0.6557 | 4 | 3 | 23 | 58.28 |
CN=C1NC(CO)S(=O)(=O)CCO1 | CN=C1NC(CO)S(=O)(=O)CCO1 | true | CCC1CCCC(C)(C)C(CC)C1 | N=C1NCS(=O)(=O)CCO1 | 208.239 | 47.1073 | -1.6748 | 5 | 2 | 25 | 87.99 |
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