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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1C2CC2CCS1(=O)=O | O=C1C2CC2CCS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=C1C2CC2CCS1(=O)=O | 160.194 | 35.0078 | -0.0324 | 3 | 0 | 18 | 51.21 |
NC1COCC2=C1N=CS2 | NC1COCc2scnc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)COCC2 | 156.21 | 38.6984 | 0.6731 | 4 | 1 | 18 | 48.14 |
CC1=C2C(=O)NN=C2NS1 | Cc1s[nH]c2n[nH]c(=O)c1-2 | false | CC1CCC2CCC(C)C12 | O=c1[nH]nc2[nH]scc1-2 | 155.182 | 38.4444 | 0.57272 | 3 | 2 | 15 | 61.54 |
CNC1=C2C(C)OC2=CS1 | CNc1scc2c1C(C)O2 | false | CCC1CCC2CC(C)C12 | c1scc2c1CO2 | 155.222 | 42.9087 | 2.2432 | 3 | 1 | 19 | 21.26 |
CN1CC(O)S(=O)(=O)C=C1 | CN1C=CS(=O)(=O)C(O)C1 | false | CC1CCC(C)(C)C(C)C1 | O=S1(=O)C=CNCC1 | 163.198 | 36.6966 | -0.8638 | 4 | 1 | 19 | 57.61 |
CC1=CC2=C(C1)SC(O)=C2 | CC1=Cc2cc(O)sc2C1 | false | CC1CC2CC(C)CC2C1 | C1=Cc2ccsc2C1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
NC(=O)N1C=C(N)C(Cl)=C1 | NC(=O)n1cc(N)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 159.576 | 38.8358 | 0.6505 | 3 | 2 | 16 | 74.04 |
CC1C(=C)CC2=CSN=C12 | C=C1Cc2csnc2C1C | false | CC1CC2CCCC2C1C | C=C1Cc2csnc2C1 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
OCC1CN1C(=S)NC=N | N=CNC(=S)N1CC1CO | false | CCCC(C)C1CC1CC | C1CN1 | 159.214 | 42.0972 | -0.85553 | 3 | 3 | 19 | 59.12 |
CCC1=CC(=N)N(S1)N=C | C=Nn1sc(CC)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 155.226 | 42.4887 | 1.05517 | 4 | 1 | 19 | 41.14 |
O=S1(=O)CCC11CCC=C1 | O=S1(=O)CCC12C=CCC2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)CCC12C=CCC2 | 158.222 | 39.5088 | 0.8937 | 2 | 0 | 20 | 34.14 |
CC(C)(N)S(=O)(=O)ON=C | C=NOS(=O)(=O)C(C)(C)N | false | CCCC(C)(C)C(C)(C)C | 166.202 | 37.8202 | -0.3568 | 5 | 1 | 20 | 81.75 | |
CC1CC1N(C)NC(N)=S | CC1CC1N(C)NC(N)=S | true | CC(C)CC(C)C1CC1C | C1CC1 | 159.258 | 45.2531 | 0.0748 | 2 | 2 | 23 | 41.29 |
C1CC2=C(C=CS2)C=NO1 | C1=NOCCc2sccc21 | false | C1CCC2CCCC2CC1 | C1=NOCCc2sccc21 | 153.206 | 41.569 | 1.6547 | 3 | 0 | 17 | 21.59 |
OC1C=CC2C1NS2(=O)=O | O=S1(=O)NC2C(O)C=CC21 | false | CC1CCC2C1CC2(C)C | O=S1(=O)NC2CC=CC21 | 161.182 | 34.7783 | -1.4127 | 3 | 2 | 17 | 66.4 |
CCN1C=C(Cl)C(C)=C1N | CCn1cc(Cl)c(C)c1N | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 158.632 | 44.2654 | 2.05202 | 2 | 1 | 21 | 30.95 |
NN=CC(C#C)S(N)(=O)=O | C#CC(C=NN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 161.186 | 38.4076 | -1.7788 | 4 | 2 | 17 | 98.54 | |
CCCC1=CSN(N)C1=O | CCCc1csn(N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 158.226 | 42.7244 | 0.5761 | 4 | 1 | 20 | 48.02 |
CC(C)(C)C1=CNC(=O)S1 | CC(C)(C)c1c[nH]c(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1[nH]ccs1 | 157.238 | 43.6397 | 1.7339 | 2 | 1 | 21 | 32.86 |
CC1NC(=S)NNC11CC1 | CC1NC(=S)NNC12CC2 | false | CC1CCC2(CC2)C(C)C1 | S=C1NCC2(CC2)NN1 | 157.242 | 43.4321 | -0.1102 | 2 | 3 | 21 | 36.09 |
CC1NNC(=S)N(O)C1=C | C=C1C(C)NNC(=S)N1O | false | CC1CCC(C)C(C)C1C | C=C1CNNC(=S)N1 | 159.214 | 41.0969 | -0.0275 | 3 | 3 | 19 | 47.53 |
CNC1C=CS(=O)(=O)C1=O | CNC1C=CS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1CC=CS1(=O)=O | 161.182 | 35.9145 | -0.9569 | 4 | 1 | 17 | 63.24 |
CC(=N)NC(=C)S(C)(=O)=O | C=C(NC(C)=N)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 162.214 | 40.5202 | 0.08897 | 3 | 2 | 20 | 70.02 | |
O=CC1CN1C1=CN=CS1 | O=CC1CN1c1cncs1 | false | CCC1CC1C1CCCC1 | c1ncc(N2CC2)s1 | 154.194 | 39.312 | 0.5306 | 4 | 0 | 16 | 32.97 |
CC1N2SC=CC2=NC1=O | CC1C(=O)N=C2C=CSN21 | false | CC1CC2CCCC2C1C | O=C1CN2SC=CC2=N1 | 154.194 | 40.474 | 0.7911 | 3 | 0 | 16 | 32.67 |
OC1COS(=O)(=O)CC=C1 | O=S1(=O)CC=CC(O)CO1 | false | CC1CCCC(C)(C)CC1 | O=S1(=O)CC=CCCO1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
NC(=S)N1NC2CC1C=C2 | NC(=S)N1NC2C=CC1C2 | false | CC(C)C1CC2CCC1C2 | C1=CC2CC1NN2 | 155.226 | 43.0931 | -0.2527 | 2 | 2 | 19 | 41.29 |
ClC1=CN(C=C)C(=C1)C#N | C=Cn1cc(Cl)cc1C#N | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 152.584 | 40.544 | 2.11368 | 2 | 0 | 15 | 28.72 |
CC1=C(NC(N)=S)SC=C1 | Cc1ccsc1NC(N)=S | false | CC(C)CC1CCCC1C | c1ccsc1 | 172.278 | 49.4641 | 1.71202 | 2 | 2 | 18 | 38.05 |
O=S1(=O)CNC2CC2NC1 | O=S1(=O)CNC2CC2NC1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CNC2CC2NC1 | 162.214 | 37.1182 | -1.3501 | 4 | 2 | 20 | 58.2 |
C#CCC#CC1=NSN=C1 | C#CCC#Cc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 148.19 | 40.237 | 0.9129 | 3 | 0 | 14 | 25.78 |
CC1CCC2=C(O1)SC=C2 | CC1CCc2ccsc2O1 | false | CC1CCC2CCCC2C1 | c1cc2c(s1)OCCC2 | 154.234 | 42.73 | 2.4616 | 2 | 0 | 20 | 9.23 |
NCC1=CC(CC=C)=NS1 | C=CCc1cc(CN)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 154.238 | 43.9064 | 1.3303 | 3 | 1 | 20 | 38.91 |
NC(=O)NCC1=CSC=C1 | NC(=O)NCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 156.21 | 40.7421 | 0.9164 | 2 | 2 | 18 | 55.12 |
CCC1=NSC(CC)=C1C | CCc1nsc(CC)c1C | false | CCC1CCC(CC)C1C | c1cnsc1 | 155.266 | 45.607 | 2.57632 | 2 | 0 | 23 | 12.89 |
O=C1SNC2=C1CCCN2 | O=c1s[nH]c2c1CCCN2 | false | CC1CCC2CCCCC12 | O=c1s[nH]c2c1CCCN2 | 156.21 | 41.7504 | 0.7945 | 3 | 2 | 18 | 44.89 |
CCC1CN=C2C=CSN12 | CCC1CN=C2C=CSN21 | false | CCC1CCC2CCCC12 | C1=CC2=NCCN2S1 | 154.238 | 44.951 | 1.6546 | 3 | 0 | 20 | 15.6 |
S=C1NCCN1N=CC#N | N#CC=NN1CCNC1=S | false | CCCCC1CCCC1C | S=C1NCCN1 | 154.198 | 41.4117 | -0.31412 | 3 | 1 | 16 | 51.42 |
ClC1=CSC(C#C)=C1C=O | C#Cc1scc(Cl)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 170.62 | 42.6515 | 2.1953 | 2 | 0 | 13 | 17.07 |
CC#CC1CNNC(=S)N1 | CC#CC1CNNC(=S)N1 | true | CCCC1CCCC(C)C1 | S=C1NCCNN1 | 155.226 | 44.1101 | -0.6394 | 2 | 3 | 19 | 36.09 |
OCC1=CSC2=C1NCC2 | OCc1csc2c1NCC2 | false | CCC1CCC2CCCC12 | c1cc2c(s1)CCN2 | 155.222 | 42.4355 | 1.2084 | 3 | 2 | 19 | 32.26 |
CCC1=CSC(=O)N1C=N | CCc1csc(=O)n1C=N | false | CCC1CCC(C)C1CC | O=c1[nH]ccs1 | 156.21 | 42.1387 | 0.92737 | 4 | 1 | 18 | 45.85 |
CN=CN1SC=C(N)C1=O | CN=Cn1scc(N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.198 | 42.8054 | -0.0018 | 5 | 1 | 17 | 60.38 |
ClC1=CN2NCCNC2=C1 | Clc1cc2n(c1)NCCN2 | false | CC1CC2CCCCC2C1 | c1cc2n(c1)NCCN2 | 157.604 | 42.1594 | 1.1105 | 3 | 2 | 18 | 28.99 |
CS(=O)(=O)C1=CC=NOC1 | CS(=O)(=O)C1=CC=NOC1 | true | CC(C)(C)C1CCCCC1 | C1=CCON=C1 | 161.182 | 37.3708 | -0.0691 | 4 | 0 | 17 | 55.73 |
CC1=CSN=C1C=CC=O | Cc1csnc1C=CC=O | false | CCCCC1CCCC1C | c1cnsc1 | 153.206 | 41.949 | 1.66362 | 3 | 0 | 17 | 29.96 |
ON1C=CCC=CNC1=S | ON1C=CCC=CNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCC=CN1 | 156.21 | 42.2562 | 0.9832 | 2 | 2 | 18 | 35.5 |
O=CCC1=CNC(=S)NC1 | O=CCC1=CNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NC=CCN1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
CCS(=O)(=O)C(O)CC=C | C=CCC(O)S(=O)(=O)CC | false | CCCC(C)C(C)(C)CC | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
CCC1=NN(C=C1)C(N)=S | CCc1ccn(C(N)=S)n1 | false | CCC1CCC(C(C)C)C1 | c1cn[nH]c1 | 155.226 | 43.7884 | 0.5372 | 3 | 1 | 19 | 43.84 |
CNCC1NC1S(C)(=O)=O | CNCC1NC1S(C)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CN1 | 164.23 | 39.4822 | -1.4517 | 4 | 2 | 22 | 68.11 |
COC(=C)CCS(O)(=O)=O | C=C(CCS(=O)(=O)O)OC | false | CCC(C)CCC(C)(C)C | 166.198 | 37.1816 | 0.4244 | 3 | 1 | 20 | 63.6 | |
CNCC(O)C1=CN=CS1 | CNCC(O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 158.226 | 41.0005 | 0.3959 | 4 | 2 | 20 | 45.15 |
O=S1(=O)NCC1C1CCC1 | O=S1(=O)NCC1C1CCC1 | true | CC1(C)CCC1C1CCC1 | O=S1(=O)NCC1C1CCC1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
CCCNC(=S)N(O)C=N | CCCNC(=S)N(O)C=N | true | CCCCC(C)C(C)CC | 161.23 | 43.3009 | 0.56917 | 3 | 3 | 21 | 59.35 | |
CCN1NCCNS1(=O)=O | CCN1NCCNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)NCCNN1 | 165.218 | 37.3052 | -1.3391 | 3 | 2 | 21 | 61.44 |
NN1CCC2(CC2)NC1=S | NN1CCC2(CC2)NC1=S | true | CC1CCC2(CC2)CC1C | S=C1NCCC2(CC2)N1 | 157.242 | 43.2091 | -0.0271 | 2 | 2 | 21 | 41.29 |
CC1(O)CC=CNS1(=O)=O | CC1(O)CC=CNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCC=CN1 | 163.198 | 36.4363 | -0.4683 | 3 | 2 | 19 | 66.4 |
NC1=CN=C2OCC2=C1Cl | Nc1cnc2c(c1Cl)CO2 | false | CC1CCC2CCC2C1C | c1cnc2c(c1)CO2 | 156.572 | 37.9914 | 1.2096 | 3 | 1 | 15 | 48.14 |
OC1C(=N)NC2=C1C=NS2 | N=C1Nc2sncc2C1O | false | CC1CC2CCCC2C1C | N=C1Cc2cnsc2N1 | 155.182 | 38.4232 | 0.57927 | 4 | 3 | 15 | 69 |
NC(=S)NN1CC1CC=C | C=CCC1CN1NC(N)=S | false | CCCC1CC1CC(C)C | C1CN1 | 157.242 | 45.2291 | -0.0051 | 2 | 2 | 21 | 41.06 |
CC1=CC2=CSC=C2C1N | CC1=Cc2cscc2C1N | false | CC1CC2CCCC2C1C | C1=Cc2cscc2C1 | 151.234 | 44.8984 | 2.1648 | 2 | 1 | 19 | 26.02 |
C=C1CCNC(=S)N1C=O | C=C1CCNC(=S)N1C=O | true | CCC1C(C)CCCC1C | C=C1CCNC(=S)N1 | 156.21 | 42.2607 | 0.2367 | 2 | 1 | 18 | 32.34 |
CS(=O)(=O)CC(=O)N1CC1 | CS(=O)(=O)CC(=O)N1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 163.198 | 36.2908 | -1.1268 | 3 | 0 | 19 | 54.22 |
NC(CCO)CS(N)(=O)=O | NC(CCO)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 168.218 | 37.6524 | -2.0154 | 4 | 3 | 22 | 106.41 | |
CC1CCOC2=C1SC=N2 | CC1CCOc2ncsc21 | false | CC1CCCC2CCCC12 | c1nc2c(s1)CCCO2 | 155.222 | 40.641 | 2.0291 | 3 | 0 | 19 | 22.12 |
NS(=O)(=O)CC#CC1CC1 | NS(=O)(=O)CC#CC1CC1 | true | CC(C)(C)CCCC1CC1 | C1CC1 | 159.21 | 38.4742 | -0.3117 | 2 | 1 | 19 | 60.16 |
CC1CC1(CN)S(O)(=O)=O | CC1CC1(CN)S(=O)(=O)O | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 165.214 | 37.115 | -0.3885 | 3 | 2 | 21 | 80.39 |
CN1CCC2=C1NC(=O)S2 | CN1CCc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CCN2 | 156.21 | 41.9137 | 0.4287 | 3 | 1 | 18 | 36.1 |
CCC1=COS(=O)(=O)CO1 | CCC1=COS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)COC=CO1 | 164.182 | 34.3308 | 0.5719 | 4 | 0 | 18 | 52.6 |
CCNC1CN(N)S1(=O)=O | CCNC1CN(N)S1(=O)=O | true | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 165.218 | 37.2779 | -1.5589 | 4 | 2 | 21 | 75.43 |
CN1C(SC(C)=C1C)=NN | Cc1sc(=NN)n(C)c1C | false | CCC1CC(C)C(C)C1C | N=c1[nH]ccs1 | 157.242 | 42.5144 | 0.47784 | 4 | 1 | 21 | 43.31 |
CCC(O)CC1=NN=CS1 | CCC(O)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 158.226 | 39.9108 | 0.8515 | 4 | 1 | 20 | 46.01 |
O=C1SC2=C(S1)C1CC2C1 | O=c1sc2c(s1)C1CC2C1 | false | CC1CC2C3CC(C3)C2C1 | O=c1sc2c(s1)C1CC2C1 | 170.258 | 43.182 | 2.1444 | 3 | 0 | 16 | 17.07 |
CCCCOCS(O)(=O)=O | CCCCOCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 168.214 | 37.2756 | 0.6484 | 3 | 1 | 22 | 63.6 | |
CN1C(=S)NCC=C1C#N | CN1C(=S)NCC=C1C#N | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 153.21 | 42.0597 | 0.21378 | 2 | 1 | 17 | 39.06 |
CC=CON1SC=NC1=N | CC=COn1scnc1=N | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 157.198 | 37.3527 | 0.38627 | 5 | 1 | 17 | 50.9 |
CC1=C(C=C(N)S1)C1CC1 | Cc1sc(N)cc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1cc(C2CC2)cs1 | 153.25 | 45.4434 | 2.51612 | 2 | 1 | 21 | 26.02 |
CN1C(C#N)C(=N)NC1=S | CN1C(=S)NC(=N)C1C#N | false | CCC1C(C)CC(C)C1C | N=C1CNC(=S)N1 | 154.198 | 40.6244 | -0.32425 | 3 | 2 | 16 | 62.91 |
CCC(CO)=CNC(N)=S | CCC(=CNC(N)=S)CO | false | CCC(CC)CCC(C)C | 160.242 | 45.3809 | 0.1058 | 2 | 3 | 22 | 58.28 | |
OCC1C(CS1(=O)=O)C#N | N#CC1CS(=O)(=O)C1CO | false | CCC1CC(C)(C)C1CC | O=S1(=O)CCC1 | 161.182 | 33.7636 | -1.08452 | 4 | 1 | 17 | 78.16 |
CN1C(=O)C2CN2S1(=O)=O | CN1C(=O)C2CN2S1(=O)=O | true | CC1C2CC2C(C)(C)C1C | O=C1NS(=O)(=O)N2CC12 | 162.17 | 32.1838 | -1.6126 | 3 | 0 | 16 | 57.46 |
NC(=O)C1=C(C=C)C=NS1 | C=Cc1cnsc1C(N)=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 154.194 | 40.7229 | 0.885 | 3 | 1 | 16 | 55.98 |
CNC(=S)N1CC1CC=O | CNC(=S)N1CC1CC=O | true | CCCC1CC1C(C)CC | C1CN1 | 158.226 | 42.8327 | -0.2361 | 2 | 1 | 20 | 32.11 |
CC1=NC2=C(OC(O)=C2)S1 | Cc1nc2cc(O)oc2s1 | false | CC1CC2CC(C)CC2C1 | c1cc2ncsc2o1 | 155.178 | 38.2878 | 1.90332 | 4 | 1 | 15 | 46.26 |
NCC1=CSN(C=O)C1=N | N=c1c(CN)csn1C=O | false | CCC1CCC(CC)C1C | N=c1ccs[nH]1 | 157.198 | 38.2036 | -0.47393 | 5 | 2 | 17 | 71.87 |
O=CC1NC1C1=CC=CS1 | O=CC1NC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CN2)c1 | 153.206 | 40.0477 | 0.9599 | 3 | 1 | 17 | 39.01 |
CCCCC(=O)S(N)(=O)=O | CCCCC(=O)S(N)(=O)=O | true | CCCCC(C)C(C)(C)C | 165.214 | 37.6392 | -0.0083 | 3 | 1 | 21 | 77.23 | |
CC1=CN=C(C)C(O)=C1Cl | Cc1cnc(C)c(O)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 157.6 | 40.3858 | 2.05744 | 2 | 1 | 18 | 33.12 |
COC1C(C)S(=O)(=O)C1O | COC1C(C)S(=O)(=O)C1O | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCC1 | 166.198 | 35.1856 | -0.8633 | 4 | 1 | 20 | 63.6 |
C=C1CCS(=O)(=O)C2NC12 | C=C1CCS(=O)(=O)C2NC12 | true | CC1CCC(C)(C)C2CC12 | C=C1CCS(=O)(=O)C2NC12 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
C=CC1CNS(=O)(=O)CN1 | C=CC1CNS(=O)(=O)CN1 | true | CCC1CCC(C)(C)CC1 | O=S1(=O)CNCCN1 | 162.214 | 38.9102 | -0.9789 | 3 | 2 | 20 | 58.2 |
CC(=C)CC1=C(Cl)C=NS1 | C=C(C)Cc1sncc1Cl | false | CC(C)CC1CCCC1C | c1cnsc1 | 173.668 | 45.642 | 2.9151 | 2 | 0 | 18 | 12.89 |
CC1=CCNC2=C1C=CS2 | CC1=CCNc2sccc21 | false | CC1CCCC2CCCC12 | C1=Cc2ccsc2NC1 | 151.234 | 46.4597 | 2.5769 | 2 | 1 | 19 | 12.03 |
OCC#CCC1=CN=NS1 | OCC#CCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 38.4748 | 0.0763 | 4 | 1 | 16 | 46.01 |
CC1=C(COC=C)SC=N1 | C=COCc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 155.222 | 41.837 | 2.11162 | 3 | 0 | 19 | 22.12 |
NC(C#C)C1=NSC(O)=C1 | C#CC(N)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 154.194 | 39.5402 | 0.4817 | 4 | 2 | 16 | 59.14 |
CC1=C(Cl)C(=N)N(S1)C=C | C=Cn1sc(C)c(Cl)c1=N | false | CCC1CC(C)C(C)C1C | N=c1ccs[nH]1 | 174.656 | 44.2977 | 2.09139 | 3 | 1 | 17 | 28.78 |
NS(=O)(=O)C=C(C=C)C=C | C=CC(C=C)=CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 159.21 | 41.5842 | 0.5308 | 2 | 1 | 19 | 60.16 | |
O=CCCNC1=NSC=C1 | O=CCCNc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.21 | 41.2847 | 1.144 | 4 | 1 | 18 | 41.99 |
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