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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCS(=O)(=O)NCC#C | C#CCNS(=O)(=O)CCC | false | CCCCC(C)(C)CCC | 161.226 | 40.9135 | -0.051 | 2 | 1 | 21 | 46.17 | |
CC=CC#CC1=NN=CS1 | CC=CC#Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 150.206 | 41.601 | 1.4657 | 3 | 0 | 16 | 25.78 |
OC1=C(Cl)C=C(CC=C)N1 | C=CCc1cc(Cl)c(O)[nH]1 | false | CCCC1CC(C)C(C)C1 | c1cc[nH]c1 | 157.6 | 41.3685 | 2.1022 | 1 | 2 | 18 | 36.02 |
C1CC2NC1C1=CSC=C21 | c1scc2c1C1CCC2N1 | false | C1CC2C3CCC(C3)C2C1 | c1scc2c1C1CCC2N1 | 151.234 | 42.1707 | 2.2273 | 2 | 1 | 19 | 12.03 |
CC(CN)C1=CSC=C1Cl | CC(CN)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 175.684 | 46.7984 | 2.4637 | 2 | 1 | 20 | 26.02 |
CC1CNN=COS1(=O)=O | CC1CNN=COS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCNN=CO1 | 164.186 | 35.9615 | -0.7322 | 5 | 1 | 18 | 67.76 |
OC1C(=N)NC2=C1C=CS2 | N=C1Nc2sccc2C1O | false | CC1CC2CCCC2C1C | N=C1Cc2ccsc2N1 | 154.194 | 40.6282 | 1.18427 | 3 | 3 | 16 | 56.11 |
CC=CCC1=COC=C1Cl | CC=CCc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.612 | 42.236 | 3.0516 | 1 | 0 | 19 | 13.14 |
CCN1OCCCNC1=S | CCN1OCCCNC1=S | true | CCC1CCCCCC1C | S=C1NCCCON1 | 160.242 | 43.5497 | 0.5181 | 2 | 1 | 22 | 24.5 |
COC1=CSC=C1C(C)=C | C=C(C)c1cscc1OC | false | CCC1CCCC1C(C)C | c1ccsc1 | 154.234 | 45.579 | 2.7898 | 2 | 0 | 20 | 9.23 |
CC(C=C)C1=NSC(=O)S1 | C=CC(C)c1nsc(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1scns1 | 173.262 | 44.873 | 1.8543 | 4 | 0 | 17 | 29.96 |
CC(=C)C1OS(=O)(=O)C=C1 | C=C(C)C1C=CS(=O)(=O)O1 | false | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
COC1=CSN=C1C(C)O | COc1csnc1C(C)O | false | CCC1CCCC1C(C)C | c1cnsc1 | 159.21 | 39.2998 | 1.205 | 4 | 1 | 19 | 42.35 |
O=CC1=CNCS(=O)(=O)N1 | O=CC1=CNCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CNC=CN1 | 162.17 | 34.2052 | -1.4932 | 4 | 2 | 16 | 75.27 |
O=S1(=O)CCN1C1COC1 | O=S1(=O)CCN1C1COC1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)CCN1C1COC1 | 163.198 | 35.0998 | -0.9694 | 3 | 0 | 19 | 46.61 |
CC1(CC1)OS(=O)(=O)C=C | C=CS(=O)(=O)OC1(C)CC1 | false | CCC(C)(C)CC1(C)CC1 | C1CC1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NC1=CC2=C(NC(=O)C2)S1 | Nc1cc2c(s1)NC(=O)C2 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2ccsc2N1 | 154.194 | 41.0651 | 0.8249 | 3 | 2 | 16 | 55.12 |
CC1NC(=S)NC=CC1O | CC1NC(=S)NC=CC1O | true | CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 158.226 | 43.4782 | -0.2728 | 2 | 3 | 20 | 44.29 |
CN(C)NC(=S)NCC#N | CN(C)NC(=S)NCC#N | true | CCCCC(C)CC(C)C | 158.23 | 43.0364 | -0.54932 | 3 | 2 | 20 | 51.09 | |
CCN=C1SNC2=C1NC2 | CCN=c1s[nH]c2c1NC2 | false | CCCC1CCC2CCC12 | N=c1s[nH]c2c1NC2 | 155.226 | 42.1004 | 0.9223 | 3 | 2 | 19 | 40.18 |
NC12CCC1NNS2(=O)=O | NC12CCC1NNS2(=O)=O | true | CC1(C)CCC2CCC21C | O=S1(=O)NNC2CCC21 | 163.202 | 35.1316 | -1.7586 | 4 | 3 | 19 | 84.22 |
CNC(=S)N1NCCC1=O | CNC(=S)N1NCCC1=O | true | CCC(C)C1CCCC1C | O=C1CCNN1 | 159.214 | 41.1234 | -0.7724 | 3 | 2 | 19 | 44.37 |
NCC1=C(N)C(N)=C(O)S1 | NCc1sc(O)c(N)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 159.214 | 42.7 | 0.0768 | 5 | 4 | 19 | 98.29 |
CS(=O)(=O)NN(C=C)C=O | C=CN(C=O)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.186 | 36.0795 | -0.9475 | 3 | 1 | 18 | 66.48 | |
NC1=CC2=C(S1)C1OC1C2 | Nc1cc2c(s1)C1OC1C2 | false | CC1CC2CC3CC3C2C1 | c1cc2c(s1)C1OC1C2 | 153.206 | 40.0494 | 1.3263 | 3 | 1 | 17 | 38.55 |
CC(=C)C1=NSC(CN)=C1 | C=C(C)c1cc(CN)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 154.238 | 44.7134 | 1.6349 | 3 | 1 | 20 | 38.91 |
CC(C)CC1=NNSC1=O | CC(C)Cc1n[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cn[nH]s1 | 158.226 | 41.2767 | 1.0299 | 3 | 1 | 20 | 45.75 |
COS(=O)(=O)C(C)(C)C=C | C=CC(C)(C)S(=O)(=O)OC | false | CCC(C)(C)C(C)(C)CC | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
C#CC=CCC1=NC=NS1 | C#CC=CCc1ncns1 | false | CCCCCC1CCCC1 | c1ncsn1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
CC1NNS(=O)(=O)C1C#N | CC1NNS(=O)(=O)C1C#N | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCNN1 | 161.186 | 34.0542 | -1.29532 | 4 | 2 | 17 | 81.99 |
CC1(C)CNC(=O)S1(=O)=O | CC1(C)CNC(=O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=C1NCCS1(=O)=O | 163.198 | 36.3975 | -0.097 | 3 | 1 | 19 | 63.24 |
OC1=C(SN=C1)C1CCC1 | Oc1cnsc1C1CCC1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCC2)sn1 | 155.222 | 40.3708 | 2.1162 | 3 | 1 | 19 | 33.12 |
CC=C1CS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CC1=CC | false | CCC1CC(C)(C)CC1C | C=C1CS(=O)(=O)OC1=C | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CCN=C1NN=C(CC)S1 | CCN=c1[nH]nc(CC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ncs1 | 157.242 | 41.9467 | 0.9542 | 3 | 1 | 21 | 41.04 |
O=S1(=O)CC2(CC1N2)C#C | C#CC12CC(N1)S(=O)(=O)C2 | false | CCC12CC(C1)C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 157.194 | 36.8915 | -0.8938 | 3 | 1 | 17 | 46.17 |
CC(O)CC1=CSC=C1C | Cc1cscc1CC(C)O | false | CC(C)CC1CCCC1C | c1ccsc1 | 156.25 | 44.4408 | 1.97982 | 2 | 1 | 22 | 20.23 |
NN=C(C#C)C1=CSN=C1 | C#CC(=NN)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 151.194 | 41.6714 | 0.4391 | 4 | 1 | 15 | 51.27 |
OCCC1=NSN=C1C#C | C#Cc1nsnc1CCO | false | CCCC1CCCC1CC | c1cnsn1 | 154.194 | 38.6338 | 0.0542 | 4 | 1 | 16 | 46.01 |
CC1N(C)N=COS1(=O)=O | CC1N(C)N=COS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=S1(=O)CNN=CO1 | 164.186 | 35.7218 | -0.4325 | 5 | 0 | 18 | 58.97 |
CC(C#C)C1=NSC(C)=C1 | C#CC(C)c1cc(C)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 151.234 | 44.099 | 2.18822 | 2 | 0 | 19 | 12.89 |
NS(=O)(=O)CC1=CNC=N1 | NS(=O)(=O)Cc1c[nH]cn1 | false | CC(C)(C)CC1CCCC1 | c1c[nH]cn1 | 161.186 | 35.3989 | -0.8018 | 3 | 2 | 17 | 88.84 |
CCCC1=C(Cl)C=CN1C | CCCc1c(Cl)ccn1C | false | CCCC1C(C)CCC1C | c1cc[nH]c1 | 157.644 | 44.418 | 2.631 | 1 | 0 | 22 | 4.93 |
CC(=C)COC1=NC=NS1 | C=C(C)COc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 156.21 | 40.218 | 1.493 | 4 | 0 | 18 | 35.01 |
CC1CN(O)C(=S)NC=C1 | CC1C=CNC(=S)N(O)C1 | false | CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 158.226 | 42.5302 | 0.7155 | 2 | 2 | 20 | 35.5 |
CC(C)CC1=C(Cl)C=NN1 | CC(C)Cc1[nH]ncc1Cl | false | CC(C)CC1CCCC1C | c1cn[nH]c1 | 158.632 | 42.1397 | 2.2616 | 1 | 1 | 21 | 28.68 |
CCC1=C(Cl)C=C(N)N1C | CCc1c(Cl)cc(N)n1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 158.632 | 44.2134 | 1.8231 | 2 | 1 | 21 | 30.95 |
CC1=C2SC(=O)ON2C=C1 | Cc1ccn2oc(=O)sc12 | false | CC1CC2CCC(C)C2C1 | O=c1on2cccc2s1 | 155.178 | 38.547 | 1.26242 | 4 | 0 | 15 | 34.62 |
OC12CC1NCCS2(=O)=O | O=S1(=O)CCNC2CC21O | false | CC1(C)CCCC2CC21C | O=S1(=O)CCNC2CC21 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 66.4 |
CCC1=COC(=C)S1(=O)=O | C=C1OC=C(CC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1OC=CS1(=O)=O | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
OCC1CN1C1=CSC=C1 | OCC1CN1c1ccsc1 | false | CCC1CC1C1CCCC1 | c1cc(N2CC2)cs1 | 155.222 | 42.5388 | 0.929 | 3 | 1 | 19 | 23.24 |
NC1=C(C#C)C(O)=C(O)S1 | C#Cc1c(N)sc(O)c1O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 155.178 | 39.996 | 0.7228 | 4 | 3 | 15 | 66.48 |
NN=C1C=C(SN1O)C#C | C#Cc1cc(=NN)n(O)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 155.182 | 37.1789 | -0.4574 | 5 | 2 | 15 | 63.54 |
CC(C#C)C1=C(Cl)C=CN1 | C#CC(C)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 153.612 | 43.0507 | 2.4048 | 0 | 1 | 18 | 15.79 |
NS(=O)(=O)C1=CCC2NC12 | NS(=O)(=O)C1=CCC2NC12 | true | CC(C)(C)C1CCC2CC21 | C1=CC2NC2C1 | 160.198 | 36.5189 | -1.0971 | 3 | 2 | 18 | 82.1 |
CC1(CCC1)S(=O)(=O)C#N | CC1(S(=O)(=O)C#N)CCC1 | false | CCC(C)(C)C1(C)CCC1 | C1CCC1 | 159.21 | 36.7888 | 0.82488 | 3 | 0 | 19 | 57.93 |
NCC(CN)CS(N)(=O)=O | NCC(CN)CS(N)(=O)=O | true | CCC(CC)CC(C)(C)C | 167.234 | 39.573 | -2.1915 | 4 | 3 | 23 | 112.2 | |
C=CC1OC1C1=CSN=C1 | C=CC1OC1c1cnsc1 | false | CCC1CC1C1CCCC1 | c1nscc1C1CO1 | 153.206 | 39.925 | 1.769 | 3 | 0 | 17 | 25.42 |
NC1=CC(=CS1)C(=C)CO | C=C(CO)c1csc(N)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.222 | 44.8512 | 1.3358 | 3 | 2 | 19 | 46.25 |
NC1=NSC(C#C)=C1CO | C#Cc1snc(N)c1CO | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.194 | 40.3842 | 0.1989 | 4 | 2 | 16 | 59.14 |
CC(OCS(C)(=O)=O)C=O | CC(C=O)OCS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 166.198 | 36.3218 | -0.4075 | 4 | 0 | 20 | 60.44 | |
CC1=CN=C(OC2CC2)S1 | Cc1cnc(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(OC2CC2)n1 | 155.222 | 40.501 | 1.99272 | 3 | 0 | 19 | 22.12 |
CNCS(=O)(=O)CC(C)=C | C=C(C)CS(=O)(=O)CNC | false | CCCC(C)(C)CC(C)C | 163.242 | 42.5275 | 0.1542 | 3 | 1 | 23 | 46.17 | |
ClC1=COC2=C1NCCC2 | Clc1coc2c1NCCC2 | false | CC1CCC2CCCCC12 | c1cc2c(o1)CCCN2 | 157.6 | 40.5287 | 2.2911 | 2 | 1 | 18 | 25.17 |
CCC(C)NC1=CSN=C1 | CCC(C)Nc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.254 | 45.4897 | 2.3535 | 3 | 1 | 22 | 24.92 |
CCN=C1SNC(C)=C1Cl | CCN=c1s[nH]c(C)c1Cl | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 176.672 | 44.5207 | 1.95862 | 2 | 1 | 19 | 28.15 |
ClC1=C(NC=C1)C1CNC1 | Clc1cc[nH]c1C1CNC1 | false | CC1CCCC1C1CCC1 | c1c[nH]c(C2CNC2)c1 | 156.616 | 41.4134 | 1.3549 | 1 | 2 | 19 | 27.82 |
CCCC1=C(C)SC=C1O | CCCc1c(O)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 156.25 | 44.7158 | 2.71462 | 2 | 1 | 22 | 20.23 |
CS(=O)(=O)CC1COC1=O | CS(=O)(=O)CC1COC1=O | true | CC1CCC1CC(C)(C)C | O=C1CCO1 | 164.182 | 34.1598 | -0.796 | 4 | 0 | 18 | 60.44 |
CC12CC1NC1=NSC=C21 | CC12CC1Nc1nscc12 | false | CC12CC1CC1CCCC12 | c1snc2c1C1CC1N2 | 152.222 | 41.4937 | 1.5986 | 3 | 1 | 18 | 24.92 |
NCCC1=CS(=O)(=O)OC1 | NCCC1=CS(=O)(=O)OC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 163.198 | 36.6262 | -0.4209 | 4 | 1 | 19 | 69.39 |
CC=COC1=NSC=C1Cl | CC=COc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 175.64 | 42.566 | 2.7089 | 3 | 0 | 16 | 22.12 |
CN1NS(=O)(=O)C2C(O)C12 | CN1NS(=O)(=O)C2C(O)C21 | false | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)NNC2CC21 | 164.186 | 33.4013 | -2.1221 | 4 | 2 | 18 | 69.64 |
C=CC=NN1SC(=O)C=C1 | C=CC=Nn1ccc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 154.194 | 42.666 | 0.9297 | 4 | 0 | 16 | 34.36 |
CN(C)S(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)N(C)C | false | CCC(C)C(C)(C)C(C)C | 165.218 | 38.8302 | -0.888 | 3 | 1 | 21 | 66.64 | |
NC(=S)NC(=N)OCC=C | C=CCOC(=N)NC(N)=S | false | CCCCC(C)CC(C)C | 159.214 | 43.7968 | -0.04303 | 3 | 3 | 19 | 71.13 | |
N=C1NC(NC2CC2)=CS1 | N=c1[nH]c(NC2CC2)cs1 | false | CC1CCC(CC2CC2)C1 | N=c1[nH]c(NC2CC2)cs1 | 155.226 | 41.1691 | 1.12997 | 3 | 3 | 19 | 51.67 |
CNN=C(C=C)S(N)(=O)=O | C=CC(=NNC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 163.202 | 39.7989 | -1.0062 | 4 | 2 | 19 | 84.55 | |
NNC(=S)N1CC1CCO | NNC(=S)N1CC1CCO | true | CCCC1CC1C(C)CC | C1CN1 | 161.23 | 42.1179 | -1.1988 | 3 | 3 | 21 | 61.29 |
CC1CS(=O)(=O)C2(CC2)N1 | CC1CS(=O)(=O)C2(CC2)N1 | true | CC1CC(C)(C)C2(CC2)C1 | O=S1(=O)CCNC12CC2 | 161.226 | 38.3495 | -0.117 | 3 | 1 | 21 | 46.17 |
CC(CC#C)NC(=S)NN | C#CCC(C)NC(=S)NN | false | CCCC(C)CC(C)CC | 157.242 | 45.9688 | -0.264 | 2 | 3 | 21 | 50.08 | |
CCC1=C(CN)SC(=O)N1 | CCc1[nH]c(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 158.226 | 42.2091 | 0.4575 | 3 | 2 | 20 | 58.88 |
COCC=CNS(C)(=O)=O | COCC=CNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 165.214 | 38.9955 | -0.3043 | 3 | 1 | 21 | 55.4 | |
NC1=NSC=C1C=CC=C | C=CC=Cc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
CC(C)CN(N)S(C)(=O)=O | CC(C)CN(N)S(C)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 166.246 | 40.5752 | -0.2223 | 3 | 1 | 24 | 63.4 | |
NC1CC(C1O)S(N)(=O)=O | NC1CC(S(N)(=O)=O)C1O | false | CC1CC(C(C)(C)C)C1C | C1CCC1 | 166.202 | 35.4944 | -2.2646 | 4 | 3 | 20 | 106.41 |
CNC1=C(SC(N)=N1)C#N | CNc1nc(N)sc1C#N | false | CCC1CC(C)CC1CC | c1cscn1 | 154.198 | 40.7881 | 0.63868 | 5 | 2 | 16 | 74.73 |
CN1CC1S(=O)(=O)NC=C | C=CNS(=O)(=O)C1CN1C | false | CCCC(C)(C)C1CC1C | C1CN1 | 162.214 | 38.6705 | -0.6792 | 3 | 1 | 20 | 49.18 |
CC1=C2NC(=S)NC2CC1 | CC1=C2NC(=S)NC2CC1 | true | CC1CC2CCC(C)C2C1 | S=C1NC2=CCCC2N1 | 154.238 | 44.5914 | 0.9005 | 1 | 2 | 20 | 24.06 |
CNC1=NC=CC(Cl)=C1C | CNc1nccc(Cl)c1C | false | CCC1CCCC(C)C1C | c1ccncc1 | 156.616 | 43.5307 | 2.08512 | 2 | 1 | 19 | 24.92 |
CC1=C2NC(=O)N=C2NS1 | Cc1s[nH]c2nc(=O)[nH]c1-2 | false | CC1CC2CCC(C)C2C1 | O=c1nc2[nH]scc-2[nH]1 | 155.182 | 38.4444 | 0.57272 | 3 | 2 | 15 | 61.54 |
CNS(=O)(=O)OCCCN | CNS(=O)(=O)OCCCN | true | CCCCCC(C)(C)CC | 168.218 | 37.6029 | -1.184 | 4 | 2 | 22 | 81.42 | |
CN1CS(=O)(=O)OCC=N1 | CN1CS(=O)(=O)OCC=N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CNN=CCO1 | 164.186 | 35.9938 | -0.7785 | 5 | 0 | 18 | 58.97 |
CC1=C(SN=C1)C1CCN1 | Cc1cnsc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1cc(C2CCN2)sn1 | 154.238 | 42.2117 | 1.48592 | 3 | 1 | 20 | 24.92 |
O=S1(=O)CNN=C(N1)C#C | C#CC1=NNCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CNN=CN1 | 159.17 | 36.3262 | -1.5868 | 4 | 2 | 15 | 70.56 |
ON=CCC1=CSC(=N)N1 | N=c1[nH]c(CC=NO)cs1 | false | CCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 38.5069 | 0.55817 | 4 | 3 | 17 | 72.23 |
CCCN(C=O)C(=S)NN | CCCN(C=O)C(=S)NN | true | CCCC(CC)C(C)CC | 161.23 | 42.9821 | -0.397 | 3 | 2 | 21 | 58.36 | |
OC1C2NC2C2=C1N=CS2 | OC1c2ncsc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)C1NC1C2 | 154.194 | 36.7385 | 0.203 | 4 | 2 | 16 | 55.06 |
COC1=CCC2=C1N=CS2 | COC1=CCc2scnc21 | false | CCC1CCC2CCCC12 | C1=Cc2ncsc2C1 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
O=S1(=O)CC2NC2C1C#C | C#CC1C2NC2CS1(=O)=O | false | CCC1C2CC2CC1(C)C | O=S1(=O)CC2NC2C1 | 157.194 | 37.1195 | -1.243 | 3 | 1 | 17 | 56.08 |
NC12CC1S(=O)(=O)OC=C2 | NC12C=COS(=O)(=O)C1C2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)OC=CC2CC21 | 161.182 | 34.4682 | -0.6701 | 4 | 1 | 17 | 69.39 |
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