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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)OS(=O)(=O)C(C)=O | CC(=O)S(=O)(=O)OC(C)C | false | CC(C)CC(C)(C)C(C)C | 166.198 | 35.8218 | 0.2877 | 4 | 0 | 20 | 60.44 | |
NC1=C(SN=N1)C(=O)C#C | C#CC(=O)c1snnc1N | false | CCC(C)C1CCCC1C | c1csnn1 | 153.166 | 37.4849 | -0.0638 | 5 | 1 | 13 | 68.87 |
O=CC1=C(SN=N1)C1CC1 | O=Cc1nnsc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nnsc1C1CC1 | 154.194 | 37.2715 | 1.228 | 4 | 0 | 16 | 42.85 |
CNN1C=C(Cl)C(CO)=N1 | CNn1cc(Cl)c(CO)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 161.592 | 38.4445 | 0.2021 | 4 | 2 | 18 | 50.08 |
CNCCCCS(N)(=O)=O | CNCCCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.246 | 41.1349 | -0.7255 | 3 | 2 | 24 | 72.19 | |
CN(C)CC1=NSC=C1C | Cc1csnc1CN(C)C | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.254 | 44.242 | 1.51312 | 3 | 0 | 22 | 16.13 |
OC1=COC2=C1NC=C2Cl | Oc1coc2c(Cl)c[nH]c12 | false | CC1CCC2C(C)CCC12 | c1cc2occc2[nH]1 | 157.556 | 37.2395 | 2.1199 | 2 | 2 | 14 | 49.16 |
CC(C)=CC(N)S(N)(=O)=O | CC(C)=CC(N)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 164.23 | 40.5136 | -0.4741 | 3 | 2 | 22 | 86.18 | |
NC1=NC2=CSN=C2C=C1 | Nc1ccc2nscc2n1 | false | CC1CCC2CCCC2C1 | c1cnc2csnc2c1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
CNN=C1SNC=C1C=O | CNN=c1s[nH]cc1C=O | false | CCCC1CCCC1CC | N=c1cc[nH]s1 | 157.198 | 38.6799 | -0.0762 | 4 | 2 | 17 | 57.25 |
CC1=NC=C(Cl)C=CC1=O | Cc1ncc(Cl)ccc1=O | false | CC1CCC(C)C(C)CC1 | O=c1ccccnc1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
CC1C=CCCN1C(N)=S | CC1C=CCCN1C(N)=S | true | CC(C)C1CCCCC1C | C1=CCNCC1 | 156.254 | 46.7104 | 0.8804 | 1 | 1 | 22 | 29.26 |
OC1=CC2=C(C=CS2)N=N1 | Oc1cc2sccc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2sccc2nn1 | 152.178 | 39.0798 | 1.3969 | 4 | 1 | 14 | 46.01 |
O=C1CC2=NSC=C2C1=O | O=C1Cc2nscc2C1=O | false | CC1CC2CCCC2C1C | O=C1Cc2nscc2C1=O | 153.162 | 35.1555 | 0.451 | 4 | 0 | 13 | 47.03 |
COC=CS(=O)(=O)C1CO1 | COC=CS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 55.9 |
CC1CN=CNNS1(=O)=O | CC1CN=CNNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCN=CNN1 | 163.202 | 38.0122 | -1.1592 | 4 | 2 | 19 | 70.56 |
C1COC2=C(CO1)SN=C2 | c1nsc2c1OCCOC2 | false | C1CCC2CCCC2CC1 | c1nsc2c1OCCOC2 | 157.194 | 37.265 | 1.0521 | 4 | 0 | 17 | 31.35 |
CCCC=C(C)S(C)(=O)=O | CCCC=C(C)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 162.254 | 43.5088 | 1.7349 | 2 | 0 | 24 | 34.14 | |
OS(=O)(=O)CC(=C)CC#C | C#CCC(=C)CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 160.194 | 39.0056 | 0.4537 | 2 | 1 | 18 | 54.37 | |
NNC1=NSC2=C1OC=C2 | NNc1nsc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sncc2o1 | 155.182 | 39.6961 | 1.1749 | 5 | 2 | 15 | 64.08 |
ON=C1CNC2=C1N=CS2 | ON=C1CNc2scnc21 | false | CCC1CCC2CCCC12 | N=C1CNc2scnc21 | 155.182 | 38.9272 | 0.7469 | 5 | 2 | 15 | 57.51 |
OCC1CC2=CSC=C2C1 | OCC1Cc2cscc2C1 | false | CCC1CC2CCCC2C1 | c1scc2c1CCC2 | 154.234 | 42.3028 | 1.4552 | 2 | 1 | 20 | 20.23 |
CCC1=C(NC(=N)S1)C=O | CCc1sc(=N)[nH]c1C=O | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 156.21 | 39.2899 | 0.93057 | 3 | 2 | 18 | 56.71 |
C=CC1=CSN=C1NC=O | C=Cc1csnc1NC=O | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 41.8917 | 1.3544 | 3 | 1 | 16 | 41.99 |
CN1CC(C)=NOS1(=O)=O | CC1=NOS(=O)(=O)N(C)C1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)NCC=NO1 | 164.186 | 35.7438 | -0.4309 | 4 | 0 | 18 | 58.97 |
CC=C(NS(N)(=O)=O)C#N | CC=C(C#N)NS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.186 | 35.6129 | -0.79312 | 3 | 2 | 17 | 95.98 | |
CONC1=NC=CC=C1Cl | CONc1ncccc1Cl | false | CCCC1CCCCC1C | c1ccncc1 | 158.588 | 39.8787 | 1.7083 | 3 | 1 | 17 | 34.15 |
CCCC1=C(Cl)C=C(N)N1 | CCCc1[nH]c(N)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 158.632 | 44.2101 | 2.2028 | 1 | 2 | 21 | 41.81 |
OC1=CN2C=C(Cl)C=C2S1 | Oc1cn2cc(Cl)cc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccn2c1 | 173.624 | 41.9488 | 2.3598 | 3 | 1 | 14 | 24.64 |
CC1CC2=C(Cl)C(=O)NN12 | CC1Cc2c(Cl)c(=O)[nH]n21 | false | CC1CC2C(C)CC2C1C | O=c1cc2n([nH]1)CC2 | 158.588 | 38.4777 | 0.9469 | 2 | 1 | 17 | 37.79 |
O=C1CC2=NSC(C#N)=C12 | N#Cc1snc2c1C(=O)C2 | false | CCC1CCC2CC(C)C12 | O=C1Cc2nscc21 | 150.162 | 34.8635 | 0.75358 | 4 | 0 | 12 | 53.75 |
O=S1(=O)CN2C3C=CC2C13 | O=S1(=O)CN2C3C=CC2C31 | false | CC1(C)CC2C3CCC2C31 | O=S1(=O)CN2C3C=CC2C31 | 157.194 | 36.1298 | -0.6365 | 3 | 0 | 17 | 37.38 |
CC1C(N1C)S(=O)(=O)C#N | CC1C(S(=O)(=O)C#N)N1C | false | CCC(C)(C)C1C(C)C1C | C1CN1 | 160.198 | 35.5458 | -0.45772 | 4 | 0 | 18 | 60.94 |
CNCC#CS(=O)(=O)C#N | CNCC#CS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 158.182 | 36.2355 | -0.93742 | 4 | 1 | 16 | 69.96 | |
ClC1=CNN(N2CC2)C1=O | O=c1c(Cl)c[nH]n1N1CC1 | false | CC1CCC(C2CC2)C1C | O=c1cc[nH]n1N1CC1 | 159.576 | 38.0137 | -0.2186 | 3 | 1 | 16 | 40.8 |
CC(C)N=C(N)S(O)(=O)=O | CC(C)N=C(N)S(=O)(=O)O | false | CC(C)CC(C)C(C)(C)C | 166.202 | 38.307 | -0.4027 | 3 | 2 | 20 | 92.75 | |
O=S1(=O)CC(C=C1)C1CO1 | O=S1(=O)C=CC(C2CO2)C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=CC(C2CO2)C1 | 160.194 | 36.1568 | -0.0565 | 3 | 0 | 18 | 46.67 |
CC12CC1S(=O)(=O)NC=N2 | CC12CC1S(=O)(=O)NC=N2 | true | CC1(C)CCCC2(C)CC12 | O=S1(=O)NC=NC2CC21 | 160.198 | 37.3575 | -0.5213 | 3 | 1 | 18 | 58.53 |
ON=CS(=O)(=O)CC1CC1 | O=S(=O)(C=NO)CC1CC1 | false | CCCC(C)(C)CC1CC1 | C1CC1 | 163.198 | 36.7893 | 0.2287 | 4 | 1 | 19 | 66.73 |
OS(=O)(=O)CCC(=O)C=C | C=CC(=O)CCS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 164.182 | 36.2366 | 0.0194 | 3 | 1 | 18 | 71.44 | |
CN(C)C(=N)C1=CC=CS1 | CN(C)C(=N)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 154.238 | 44.8347 | 1.63507 | 2 | 1 | 20 | 27.09 |
O=CCC#CC1=CSN=N1 | O=CCC#Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.178 | 37.468 | 0.4786 | 4 | 0 | 14 | 42.85 |
O=CC1=CNC(=S)N2CC12 | O=CC1=CNC(=S)N2CC12 | true | CCC1CCC(C)C2CC12 | S=C1NC=CC2CN12 | 154.194 | 40.3747 | -0.3585 | 2 | 1 | 16 | 32.11 |
ClC1=CSC2=C1CCOC2 | Clc1csc2c1CCOC2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)COCC2 | 174.652 | 42.689 | 2.4742 | 2 | 0 | 17 | 9.23 |
NC(CO)C1CN1C(N)=S | NC(=S)N1CC1C(N)CO | false | CCC(C)C1CC1C(C)C | C1CN1 | 161.23 | 42.3406 | -1.7662 | 3 | 3 | 21 | 75.28 |
OC1=CC=C(CC2CC2)S1 | Oc1ccc(CC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(CC2CC2)c1 | 154.234 | 42.4118 | 2.4062 | 2 | 1 | 20 | 20.23 |
CN(C=N)C1=CC(N)=CS1 | CN(C=N)c1cc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.226 | 45.9181 | 1.37357 | 3 | 2 | 19 | 53.11 |
C=C1CN=C2N=CSN2C1 | C=C1CN=C2N=CSN2C1 | true | CC1CCC2CCCC2C1 | C=C1CN=C2N=CSN2C1 | 153.21 | 44.231 | 0.9043 | 4 | 0 | 17 | 27.96 |
CN(O)C(=S)N(C=C)C=N | C=CN(C=N)C(=S)N(C)O | false | CCC(CC)C(C)C(C)C | 159.214 | 42.9672 | 0.64487 | 3 | 2 | 19 | 50.56 | |
CC1=CN=CONS1(=O)=O | CC1=CN=CONS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)C=CN=CON1 | 162.17 | 35.3895 | -0.2594 | 4 | 1 | 16 | 67.76 |
ON1CCC2(CC2)NC1=S | ON1CCC2(CC2)NC1=S | true | CC1CCC2(CC2)CC1C | S=C1NCCC2(CC2)N1 | 158.226 | 40.8082 | 0.4884 | 2 | 2 | 20 | 35.5 |
O=S1(=O)CC2C=CCNC12 | O=S1(=O)CC2C=CCNC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2C=CCNC21 | 159.21 | 38.2075 | -0.4835 | 3 | 1 | 19 | 46.17 |
CCCNS(=O)(=O)CCO | CCCNS(=O)(=O)CCO | true | CCCCC(C)(C)CCC | 167.23 | 39.1663 | -0.6919 | 3 | 2 | 23 | 66.4 | |
C=C1CCCC2=C1C=NS2 | C=C1CCCc2sncc21 | false | CC1CCCC2CCCC12 | C=C1CCCc2sncc21 | 151.234 | 44.086 | 2.4926 | 2 | 0 | 19 | 12.89 |
CC1=C(NC=O)NC=C1Cl | Cc1c(Cl)c[nH]c1NC=O | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 158.588 | 40.2264 | 1.54482 | 1 | 2 | 17 | 44.89 |
CC1=NC(=CS1)C(=O)C#N | Cc1nc(C(=O)C#N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.178 | 36.7945 | 1.1578 | 4 | 0 | 14 | 53.75 |
CCS(=O)(=O)C(=C)NC=O | C=C(NC=O)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
NCC(=C)C1=NOC=C1Cl | C=C(CN)c1nocc1Cl | false | CCC(C)C1CCCC1C | c1cnoc1 | 158.588 | 39.6014 | 1.2999 | 3 | 1 | 17 | 52.05 |
O=C1NSC(OCC#C)=C1 | C#CCOc1cc(=O)[nH]s1 | false | CCCCC1CCC(C)C1 | O=c1ccs[nH]1 | 155.178 | 39.2677 | 0.4484 | 3 | 1 | 15 | 42.09 |
CCC1=NSC(C=CC)=N1 | CC=Cc1nc(CC)ns1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 154.238 | 43.995 | 2.1336 | 3 | 0 | 20 | 25.78 |
CON1CC(NC1=S)=NC | CN=C1CN(OC)C(=S)N1 | false | CCC1CC(C)C(CC)C1 | N=C1CNC(=S)N1 | 159.214 | 42.8077 | -0.2338 | 3 | 1 | 19 | 36.86 |
NN(C(N)=S)C(=C)CC#C | C#CCC(=C)N(N)C(N)=S | false | CCCC(C)C(C)C(C)C | 155.226 | 45.4018 | -0.0573 | 2 | 2 | 19 | 55.28 | |
CC1=CC2CS(=O)(=O)C2O1 | CC1=CC2CS(=O)(=O)C2O1 | true | CC1CC2CC(C)(C)C2C1 | O=S1(=O)CC2C=COC21 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
COC(OC)C1=CSN=C1 | COC(OC)c1cnsc1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 159.21 | 38.873 | 1.4345 | 4 | 0 | 19 | 31.35 |
CN=C(C)N1SN=CC1=O | CN=C(C)n1sncc1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 157.198 | 40.805 | 0.2011 | 5 | 0 | 17 | 47.25 |
CNS(=O)(=O)OC(C)C#C | C#CC(C)OS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 163.198 | 37.3595 | -0.5111 | 3 | 1 | 19 | 55.4 | |
CC(C#N)C#CS(O)(=O)=O | CC(C#N)C#CS(=O)(=O)O | false | CCC(C)CCC(C)(C)C | 159.166 | 34.1016 | -0.00522 | 3 | 1 | 15 | 78.16 | |
CC(O)C(N)C1=CN=CS1 | CC(O)C(N)c1cncs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 158.226 | 40.7232 | 0.5237 | 4 | 2 | 20 | 59.14 |
ON=CCS(=O)(=O)CC=C | C=CCS(=O)(=O)CC=NO | false | CCCCC(C)(C)CCC | 163.198 | 39.1293 | 0.0472 | 4 | 1 | 19 | 66.73 | |
OC1=C2CC=NN2C(=N)S1 | N=c1sc(O)c2n1N=CC2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1N=CC2 | 155.182 | 37.4225 | 0.12467 | 5 | 2 | 15 | 61.37 |
C=CCOS(=O)(=O)NN=C | C=CCOS(=O)(=O)NN=C | true | CCCCC(C)(C)CCC | 164.186 | 37.7535 | -0.361 | 4 | 1 | 18 | 67.76 | |
CC(C(N)=N)C1=NSC=C1 | CC(C(=N)N)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.226 | 42.4431 | 1.18257 | 3 | 2 | 19 | 62.76 |
NC1=C2NCCN2SC1=O | Nc1c2n(sc1=O)CCN2 | false | CC1CC2CCCC2C1C | O=c1cc2n(s1)CCN2 | 157.198 | 41.4811 | -0.0825 | 5 | 2 | 17 | 60.05 |
CC(C)(N)C1=C(Cl)C=CO1 | CC(C)(N)c1occc1Cl | false | CC1CCCC1C(C)(C)C | c1ccoc1 | 159.616 | 40.9314 | 2.1268 | 2 | 1 | 20 | 39.16 |
CC(C)C(CO)S(C)(=O)=O | CC(C)C(CO)S(C)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.242 | 40.5556 | 0.0479 | 3 | 1 | 24 | 54.37 | |
OC12CC(CCC1)S2(=O)=O | O=S1(=O)C2CCCC1(O)C2 | false | CC12CCCC(C1)C2(C)C | O=S1(=O)C2CCCC1C2 | 162.21 | 36.1256 | 0.046 | 3 | 1 | 20 | 54.37 |
CNS(=O)(=O)C(C)(N)C=C | C=CC(C)(N)S(=O)(=O)NC | false | CCC(C)(C)C(C)(C)CC | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 | |
CC1=C(C2CN2)C(=O)NS1 | Cc1s[nH]c(=O)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | O=c1[nH]scc1C1CN1 | 156.21 | 40.4204 | 0.38912 | 3 | 2 | 18 | 54.8 |
ON1SC2=C(CCC2)C1=N | N=c1c2c(sn1O)CCC2 | false | CC1CC2CCCC2C1C | N=c1[nH]sc2c1CCC2 | 156.21 | 37.3732 | 0.75507 | 4 | 2 | 18 | 49.01 |
CS(=O)(=O)OC(C=C)C#N | C=CC(C#N)OS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.182 | 35.5268 | 0.04078 | 4 | 0 | 17 | 67.16 | |
[O-][N+](=O)C1=C2CNC2=NS1 | O=[N+]([O-])c1snc2c1CN2 | false | CC(C)C1CCC2CCC21 | c1snc2c1CN2 | 157.154 | 36.0951 | 0.9768 | 5 | 1 | 13 | 68.06 |
NC1=C(NC(=N)S1)OC=C | C=COc1[nH]c(=N)sc1N | false | CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 157.198 | 39.7618 | 0.66017 | 4 | 3 | 17 | 74.89 |
O=S1(=O)NNC2=COC=C12 | O=S1(=O)NNc2cocc21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NNc2cocc21 | 160.154 | 32.6522 | -0.1016 | 4 | 2 | 14 | 71.34 |
N#CC=CCC1=CSC=N1 | N#CC=CCc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 150.206 | 40.571 | 1.76538 | 3 | 0 | 16 | 36.68 |
CC#CC1CCS(=O)(=O)N1 | CC#CC1CCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 159.21 | 38.7775 | -0.2986 | 2 | 1 | 19 | 46.17 |
CC#CCNS(=O)(=O)C=C | C=CS(=O)(=O)NCC#CC | false | CCCCCC(C)(C)CC | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 | |
CCCC(C)(C)S(C)(=O)=O | CCCC(C)(C)S(C)(=O)=O | true | CCCC(C)(C)C(C)(C)C | 164.27 | 43.8308 | 1.6097 | 2 | 0 | 26 | 34.14 | |
O=S1(=O)NC=NOC11CC1 | O=S1(=O)NC=NOC12CC2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)NC=NOC12CC2 | 162.17 | 33.5975 | -0.6306 | 4 | 1 | 16 | 67.76 |
NC1=C(C=CCO)C=CS1 | Nc1sccc1C=CCO | false | CCCCC1CCCC1C | c1ccsc1 | 155.222 | 44.8512 | 1.3358 | 3 | 2 | 19 | 46.25 |
CC(C)=COC1=NSC=N1 | CC(C)=COc1ncsn1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 156.21 | 39.968 | 1.8406 | 4 | 0 | 18 | 35.01 |
N#CCC#CC1=NSN=N1 | N#CCC#Cc1nnsn1 | false | CCCCCC1CCCC1 | c1nnsn1 | 150.166 | 34.812 | 0.19828 | 5 | 0 | 12 | 62.46 |
CC(N)CCC1=CSC=C1 | CC(N)CCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 155.266 | 46.2894 | 2.0279 | 2 | 1 | 23 | 26.02 |
COC1=NN2CCN=C2S1 | COC1=NN2CCN=C2S1 | true | CCC1CC2CCCC2C1 | C1=NN2CCN=C2S1 | 157.198 | 41.043 | 0.3222 | 5 | 0 | 17 | 37.19 |
CNCC1NS(=O)(=O)C1O | CNCC1NS(=O)(=O)C1O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.777 | -2.1742 | 4 | 3 | 20 | 78.43 |
CC1COC2=CSC(=O)N12 | CC1COc2csc(=O)n21 | false | CC1CCC2CCC(C)C12 | O=c1scc2n1CCO2 | 157.194 | 38.785 | 0.8632 | 4 | 0 | 17 | 31.23 |
CC1=NC(C#C)=C(CN)S1 | C#Cc1nc(C)sc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 152.222 | 42.6774 | 0.89152 | 3 | 1 | 18 | 38.91 |
CC(C)NC1=NC(C)=CS1 | Cc1csc(NC(C)C)n1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 156.254 | 45.6097 | 2.27182 | 3 | 1 | 22 | 24.92 |
OCCC#CC1=NSC=N1 | OCCC#Cc1ncsn1 | false | CCCCCC1CCCC1 | c1ncsn1 | 154.194 | 38.4898 | 0.272 | 4 | 1 | 16 | 46.01 |
N#CC1=CSC(=C1)N1CC1 | N#Cc1csc(N2CC2)c1 | false | CCC1CCC(C2CC2)C1 | c1csc(N2CC2)c1 | 150.206 | 41.247 | 1.43978 | 3 | 0 | 16 | 26.8 |
O=S(=O)(C=CC1CN1)C#C | C#CS(=O)(=O)C=CC1CN1 | false | CCC(C)(C)CCC1CC1 | C1CN1 | 157.194 | 38.6835 | -0.5226 | 3 | 1 | 17 | 56.08 |
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