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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CSN(CCO)C1=N | Cc1csn(CCO)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 158.226 | 39.9865 | 0.32979 | 4 | 2 | 20 | 49.01 |
C=CC(=C)CC1=CN=CS1 | C=CC(=C)Cc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 151.234 | 45.155 | 2.4278 | 2 | 0 | 19 | 12.89 |
NC1=C2N3CC3CC2=CS1 | Nc1scc2c1N1CC1C2 | false | CC1CCC2CC3CC3C12 | c1scc2c1CC1CN21 | 152.222 | 43.5694 | 1.075 | 3 | 1 | 18 | 29.03 |
CC1=CNS(=O)(=O)ON=C1 | CC1=CNS(=O)(=O)ON=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)NC=CC=NO1 | 162.17 | 35.3895 | -0.2594 | 4 | 1 | 16 | 67.76 |
C=COC1=C(SC=C1)C=O | C=COc1ccsc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 154.19 | 40.5315 | 2.0829 | 3 | 0 | 16 | 26.3 |
CS(=O)(=O)OC(=C)CCN | C=C(CCN)OS(C)(=O)=O | false | CCCC(C)CC(C)(C)C | 165.214 | 38.7402 | -0.1749 | 4 | 1 | 21 | 69.39 | |
N#CC1=C2SN=CN2C=C1 | N#Cc1ccn2cnsc12 | false | CCC1CCC2CCCC12 | c1cc2sncn2c1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
CC1=CC2=C(NC=C2Cl)O1 | Cc1cc2c(Cl)c[nH]c2o1 | false | CC1CC2CCC(C)C2C1 | c1cc2ccoc2[nH]1 | 155.584 | 40.3117 | 2.72272 | 1 | 1 | 16 | 28.93 |
CC(C)C(=O)S(=O)(=O)CO | CC(C)C(=O)S(=O)(=O)CO | true | CCC(C)(C)C(C)C(C)C | 166.198 | 35.8506 | -0.4664 | 4 | 1 | 20 | 71.44 | |
CC1=C(CN)SN=C1CN | Cc1c(CN)nsc1CN | false | CCC1CCC(CC)C1C | c1cnsc1 | 157.242 | 42.6338 | 0.36892 | 4 | 2 | 21 | 64.93 |
C=NNC(=S)NC(=C)C#N | C=NNC(=S)NC(=C)C#N | true | CCCC(C)CC(C)CC | 154.198 | 43.1714 | 0.10338 | 3 | 2 | 16 | 60.21 | |
CC(C=C)C1=CC=C(C)S1 | C=CC(C)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 152.262 | 47.668 | 3.34602 | 1 | 0 | 22 | 0 |
CC=C1CNC(=O)S1(=O)=O | CC=C1CNC(=O)S1(=O)=O | true | CCC1CCC(C)C1(C)C | C=C1CNC(=O)S1(=O)=O | 161.182 | 36.0755 | 0.0282 | 3 | 1 | 17 | 63.24 |
CC(C#C)S(=O)(=O)N(C)C | C#CC(C)S(=O)(=O)N(C)C | false | CCC(C)C(C)(C)C(C)C | 161.226 | 40.9018 | -0.1005 | 2 | 0 | 21 | 37.38 | |
O=S1(=O)NCCC(=C1)C#N | N#CC1=CS(=O)(=O)NCC1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCCN1 | 158.182 | 35.2355 | -0.28302 | 3 | 1 | 16 | 69.96 |
COCC(=C)C1=CN=CS1 | C=C(COC)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.222 | 43.024 | 1.8027 | 3 | 0 | 19 | 22.12 |
CC(=O)C(NC(N)=S)C#C | C#CC(NC(N)=S)C(C)=O | false | CCC(CC(C)C)C(C)C | 156.21 | 43.2231 | -0.5896 | 2 | 2 | 18 | 55.12 | |
CN1C(SN=C1C#C)=NO | C#Cc1nsc(=NO)n1C | false | CCC1CCC(CC)C1C | N=c1[nH]cns1 | 155.182 | 36.3695 | -0.2472 | 5 | 1 | 15 | 50.41 |
CC1=C(CO)SC(C=C)=C1 | C=Cc1cc(C)c(CO)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.234 | 45.0698 | 2.19182 | 2 | 1 | 20 | 20.23 |
CC1=NC2=C(O)NSC2=N1 | Cc1nc2s[nH]c(O)c-2n1 | false | CC1CC2CCC(C)C2C1 | c1nc2c[nH]sc-2n1 | 155.182 | 37.2835 | 0.98502 | 4 | 2 | 15 | 61.8 |
CC1(CNC(N)=S)CCN1 | CC1(CNC(N)=S)CCN1 | true | CC(C)CCC1(C)CCC1 | C1CNC1 | 159.258 | 45.8128 | -0.4284 | 2 | 3 | 23 | 50.08 |
ClC1=CSC2=C1N=CC2=C | C=C1C=Nc2c(Cl)csc21 | false | CC1CCC2C(C)CCC12 | C=C1C=Nc2ccsc21 | 169.636 | 46.515 | 3.1306 | 2 | 0 | 14 | 12.36 |
CC1CS(=O)(=O)C=CC1C | CC1C=CS(=O)(=O)CC1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)C=CCCC1 | 160.238 | 41.2548 | 1.2007 | 2 | 0 | 22 | 34.14 |
CC(=C)CC1=NC=C(C)S1 | C=C(C)Cc1ncc(C)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
CCC1CCC2=CSN=C12 | CCC1CCc2csnc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 153.25 | 43.467 | 2.5829 | 2 | 0 | 21 | 12.89 |
CC1=CC2=CSC=C2N=C1 | Cc1cnc2cscc2c1 | false | CC1CCC2CCCC2C1 | c1cnc2cscc2c1 | 149.218 | 44.357 | 2.60472 | 2 | 0 | 17 | 12.89 |
CC=CC1=CN(C)SC1=O | CC=Cc1cn(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 155.222 | 44.268 | 1.4799 | 3 | 0 | 19 | 22 |
NC1=C(N)C(=O)N(S1)C=C | C=Cn1sc(N)c(N)c1=O | false | CCC1CC(C)C(C)C1C | O=c1ccs[nH]1 | 157.198 | 43.7908 | 0.1747 | 5 | 2 | 17 | 74.04 |
C=COC(=O)C1=CN=CS1 | C=COC(=O)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 155.178 | 37.7265 | 1.4434 | 4 | 0 | 15 | 39.19 |
O=C1C=CN2N=CSC2=N1 | O=c1ccn2ncsc2n1 | false | CC1CCC2CCCC2C1 | O=c1ccn2ncsc2n1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
CN=C1NC(=CS1)C(N)=O | CN=c1[nH]c(C(N)=O)cs1 | false | CCC1CCC(C(C)C)C1 | N=c1[nH]ccs1 | 157.198 | 38.6746 | -0.2944 | 3 | 2 | 17 | 71.24 |
NC(=S)N1C(N)=CC=C1O | NC(=S)n1c(N)ccc1O | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 157.198 | 42.6926 | -0.1324 | 4 | 3 | 17 | 77.2 |
C=C(C1CN1)C1=NC=NS1 | C=C(c1ncns1)C1CN1 | false | CC(C1CCCC1)C1CC1 | C=C(c1ncns1)C1CN1 | 153.21 | 40.7337 | 0.5231 | 4 | 1 | 17 | 47.72 |
CCCNS(=O)(=O)NC=O | CCCNS(=O)(=O)NC=O | true | CCCCC(C)(C)CCC | 166.202 | 36.4132 | -1.0232 | 3 | 2 | 20 | 75.27 | |
COC1=NC=C(Cl)C=C1O | COc1ncc(Cl)cc1O | false | CCC1CCC(C)CC1C | c1ccncc1 | 159.572 | 37.4638 | 1.4492 | 3 | 1 | 16 | 42.35 |
CC1C(=O)NC2=C1SN=C2 | CC1C(=O)Nc2cnsc21 | false | CC1CC2CCCC2C1C | O=C1Cc2sncc2N1 | 154.194 | 39.1587 | 1.1987 | 3 | 1 | 16 | 41.99 |
C1OCC(O1)C1=CSC=C1 | c1cc(C2COCO2)cs1 | false | C1CCC(C2CCCC2)C1 | c1cc(C2COCO2)cs1 | 156.206 | 38.964 | 1.7935 | 3 | 0 | 18 | 18.46 |
C=CC1OS(=O)(=O)C2NC12 | C=CC1OS(=O)(=O)C2NC12 | true | CCC1CC(C)(C)C2CC12 | O=S1(=O)OCC2NC21 | 161.182 | 34.7015 | -0.8011 | 4 | 1 | 17 | 65.31 |
CC=CCOS(=O)(=O)NN | CC=CCOS(=O)(=O)NN | true | CCCCCC(C)(C)CC | 166.202 | 37.0089 | -0.7128 | 4 | 2 | 20 | 81.42 | |
CC1=C(OC(S1)=NO)C#C | C#Cc1oc(=NO)sc1C | false | CCC1CC(C)C(CC)C1 | N=c1occs1 | 155.178 | 36.6065 | 0.92072 | 4 | 1 | 15 | 45.73 |
OC1=CC(=CS1)C1CCO1 | Oc1cc(C2CCO2)cs1 | false | CC1CCC(C2CCC2)C1 | c1cc(C2CCO2)cs1 | 156.206 | 39.2938 | 1.9151 | 3 | 1 | 18 | 29.46 |
CNS(=O)(=O)NOC(C)C | CNS(=O)(=O)NOC(C)C | true | CCC(C)(C)CCC(C)C | 168.218 | 37.3362 | -0.6198 | 3 | 2 | 22 | 67.43 | |
OC1=CC=C(S1)C1CCN1 | Oc1ccc(C2CCN2)s1 | false | CC1CCC(C2CCC2)C1 | c1csc(C2CCN2)c1 | 155.222 | 41.3445 | 1.4881 | 3 | 2 | 19 | 32.26 |
CN(C)C1=C(O)SC=C1C | Cc1csc(O)c1N(C)C | false | CC(C)C1C(C)CCC1C | c1ccsc1 | 157.238 | 45.0478 | 1.82812 | 3 | 1 | 21 | 23.47 |
COC1=NSC(=C1)C(N)=N | COc1cc(C(=N)N)sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 157.198 | 39.6821 | 0.43577 | 4 | 2 | 17 | 71.99 |
C=CC=CCC1=CSN=N1 | C=CC=CCc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 152.222 | 42.95 | 1.8228 | 3 | 0 | 18 | 25.78 |
CC1=CSN=C1C(=C)C#N | C=C(C#N)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
NC1=CS(=O)(=O)N2CC2C1 | NC1=CS(=O)(=O)N2CC2C1 | true | CC1CC2CC2C(C)(C)C1 | O=S1(=O)C=CCC2CN21 | 160.198 | 36.3012 | -0.7958 | 3 | 1 | 18 | 63.17 |
OC1=CC(=N)C=C(Cl)C=C1 | N=c1cc(O)ccc(Cl)c1 | false | CC1CCC(C)CC(C)C1 | N=c1cccccc1 | 155.584 | 38.9715 | 1.52507 | 2 | 2 | 16 | 44.08 |
CC=C1NC(=S)NC1=NC | CC=C1NC(=S)NC1=NC | true | CCC1CC(C)CC1CC | C=C1NC(=S)NC1=N | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
OCCC1CNNS1(=O)=O | O=S1(=O)NNCC1CCO | false | CCCC1CCCC1(C)C | O=S1(=O)CCNN1 | 166.202 | 35.549 | -1.825 | 4 | 3 | 20 | 78.43 |
O=S1(=O)NN=CCN2CC12 | O=S1(=O)NN=CCN2CC21 | false | CC1(C)CCCCC2CC21 | O=S1(=O)NN=CCN2CC21 | 161.186 | 35.9085 | -1.4531 | 4 | 1 | 17 | 61.54 |
O=S1(=O)NNCC1=CC#N | N#CC=C1CNNS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1CNNS1(=O)=O | 159.17 | 33.7542 | -1.16852 | 4 | 2 | 15 | 81.99 |
OC1=CSC2=NCCCN12 | OC1=CSC2=NCCCN12 | true | CC1CCC2CCCCC12 | C1=CN2CCCN=C2S1 | 156.21 | 41.9278 | 1.1518 | 4 | 1 | 18 | 35.83 |
COC1=NC(=CS1)C(C)N | COc1nc(C(C)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 158.226 | 41.2684 | 1.1714 | 4 | 1 | 20 | 48.14 |
CCC1=C(C#C)C(C)=CS1 | C#Cc1c(C)csc1CC | false | CCC1CCC(C)C1CC | c1ccsc1 | 150.246 | 46.369 | 2.60022 | 1 | 0 | 20 | 0 |
CC1=C(C)C=C(CC#N)S1 | Cc1cc(CC#N)sc1C | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 151.234 | 43.11 | 2.43102 | 2 | 0 | 19 | 23.79 |
ON=CCCC1=NC=CS1 | ON=CCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 156.21 | 40.7135 | 1.5357 | 4 | 1 | 18 | 45.48 |
O=S1(=O)C2COC1C=CO2 | O=S1(=O)C2C=COC1CO2 | false | CC1(C)C2CCCC1CC2 | O=S1(=O)C2C=COC1CO2 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 52.6 |
CC(=CCO)C1=NSC=C1 | CC(=CCO)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.222 | 42.8508 | 1.5387 | 3 | 1 | 19 | 33.12 |
C=CCOC1COS1(=O)=O | C=CCOC1COS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCO1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CC(C)=CC=CNC(N)=S | CC(C)=CC=CNC(N)=S | true | CC(C)CCCCC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
ON1CCC(=C)CS1(=O)=O | C=C1CCN(O)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | C=C1CCNS(=O)(=O)C1 | 163.198 | 36.0363 | -0.0327 | 3 | 1 | 19 | 57.61 |
CCC1=CN(C=C1)C(N)=S | CCc1ccn(C(N)=S)c1 | false | CCC1CCC(C(C)C)C1 | c1cc[nH]c1 | 154.238 | 45.9934 | 1.1422 | 2 | 1 | 20 | 30.95 |
OC=C1C=CS(=O)(=O)N=C1 | O=S1(=O)C=CC(=CO)C=N1 | false | CCC1CCC(C)(C)CC1 | C=C1C=CS(=O)(=O)N=C1 | 159.166 | 37.2636 | 0.3562 | 3 | 1 | 15 | 66.73 |
C=C1C(=O)OCCS1(=O)=O | C=C1C(=O)OCCS1(=O)=O | true | CC1CCCC(C)(C)C1C | C=C1C(=O)OCCS1(=O)=O | 162.166 | 33.8858 | -0.5283 | 4 | 0 | 16 | 60.44 |
CCCCS(=O)(=O)C#CC | CC#CS(=O)(=O)CCCC | false | CCCCC(C)(C)CCC | 160.238 | 42.1448 | 1.1821 | 2 | 0 | 22 | 34.14 | |
CC#CC(=O)NC(=S)NN | CC#CC(=O)NC(=S)NN | true | CCCC(C)CC(C)CC | 157.198 | 41.5138 | -1.1259 | 3 | 3 | 17 | 67.15 | |
NC(=N)C1=CSC(C=C)=C1 | C=Cc1cc(C(=N)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 152.222 | 45.4261 | 1.67517 | 2 | 2 | 18 | 49.87 |
OC(C=O)=CC1=CC=CS1 | O=CC(O)=Cc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 154.19 | 40.9888 | 1.8459 | 3 | 1 | 16 | 37.3 |
C=C(CC#N)C1=CSN=N1 | C=C(CC#N)c1csnn1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 151.194 | 39.173 | 1.46498 | 4 | 0 | 15 | 49.57 |
ClC1=C2CCN2N=C1C=C | C=Cc1nn2c(c1Cl)CC2 | false | CCC1CC2CCC2C1C | c1cc2n(n1)CC2 | 154.6 | 41.032 | 1.7356 | 2 | 0 | 17 | 17.82 |
CC1=CC(CCC#C)=CS1 | C#CCCc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 150.246 | 46.21 | 2.62232 | 1 | 0 | 20 | 0 |
CC12CC(C1)N(O)S2(=O)=O | CC12CC(C1)N(O)S2(=O)=O | true | CC1C2CC(C)(C2)C1(C)C | O=S1(=O)NC2CC1C2 | 163.198 | 33.9723 | -0.0579 | 3 | 1 | 19 | 57.61 |
NC1=C2SC=CC2=CN1O | Nc1c2sccc2cn1O | false | CC1CC2CCCC2C1C | c1cc2c[nH]cc2s1 | 154.194 | 41.4119 | 1.5223 | 4 | 2 | 16 | 51.18 |
CCC(N(C)C)S(O)(=O)=O | CCC(N(C)C)S(=O)(=O)O | false | CCC(C(C)C)C(C)(C)C | 167.23 | 39.3146 | 0.1719 | 3 | 1 | 23 | 57.61 | |
N=CN1CC(NC1=S)C=O | N=CN1CC(C=O)NC1=S | false | CCC1CC(C)C(CC)C1 | S=C1NCCN1 | 157.198 | 41.0754 | -0.64893 | 3 | 2 | 17 | 56.19 |
CC(=N)NS(=O)(=O)C1CO1 | CC(=N)NS(=O)(=O)C1CO1 | true | CC(C)CC(C)(C)C1CC1 | C1CO1 | 164.186 | 35.1962 | -0.74073 | 4 | 2 | 18 | 82.55 |
CNC1CN(O)S(=O)(=O)C1 | CNC1CN(O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 166.202 | 35.127 | -1.391 | 4 | 2 | 20 | 69.64 |
OC12C=NNC1CS2(=O)=O | O=S1(=O)CC2NN=CC21O | false | CC1(C)CC2CCCC21C | O=S1(=O)CC2NN=CC21 | 162.17 | 34.1523 | -1.939 | 5 | 2 | 16 | 78.76 |
CC1=CC(O)=C(Cl)C(=O)N1 | Cc1cc(O)c(Cl)c(=O)[nH]1 | false | CC1CC(C)C(C)C(C)C1 | O=c1cccc[nH]1 | 159.572 | 38.4745 | 1.04232 | 2 | 2 | 16 | 53.09 |
NNC(=S)N(CC=C)C=O | C=CCN(C=O)C(=S)NN | false | CCCC(CC)C(C)CC | 159.214 | 42.8881 | -0.621 | 3 | 2 | 19 | 58.36 | |
CNC1CS(=O)(=O)CC1O | CNC1CS(=O)(=O)CC1O | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCC1 | 165.214 | 37.5083 | -1.6363 | 4 | 2 | 21 | 66.4 |
CNN1C=CC2=C1SC=N2 | CNn1ccc2ncsc21 | false | CCC1CCC2CCCC12 | c1cc2ncsc2[nH]1 | 153.21 | 42.8947 | 1.2711 | 4 | 1 | 17 | 29.85 |
CC(CN)=CCNC(N)=S | CC(=CCNC(N)=S)CN | false | CCC(C)CCCC(C)C | 159.258 | 47.5995 | -0.2754 | 2 | 3 | 23 | 64.07 | |
C=C1C2CCN2CS1(=O)=O | C=C1C2CCN2CS1(=O)=O | true | CC1C2CCC2CC1(C)C | C=C1C2CCN2CS1(=O)=O | 159.21 | 38.0378 | -0.0397 | 3 | 0 | 19 | 37.38 |
CS(=O)(=O)C1=C(N)N=CN1 | CS(=O)(=O)c1[nH]cnc1N | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 161.186 | 36.1099 | -0.6046 | 4 | 2 | 17 | 88.84 |
CC1NS(=O)(=O)CC1C=O | CC1NS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CC1C | O=S1(=O)CCCN1 | 163.198 | 35.9385 | -0.877 | 3 | 1 | 19 | 63.24 |
NS(=O)(=O)CN1CC1C#N | N#CC1CN1CS(N)(=O)=O | false | CCC1CC1CC(C)(C)C | C1CN1 | 161.186 | 34.0812 | -1.55982 | 4 | 1 | 17 | 86.96 |
OC12CCCC1NS2(=O)=O | O=S1(=O)NC2CCCC21O | false | CC1(C)CC2CCCC21C | O=S1(=O)NC2CCCC21 | 163.198 | 34.6443 | -0.8395 | 3 | 2 | 19 | 66.4 |
COC(C)=CC1=NN=NS1 | COC(C)=Cc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 157.198 | 38.364 | 0.9403 | 5 | 0 | 17 | 47.9 |
CN=C1SNC(=C1)C#CC | CC#Cc1cc(=NC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 152.222 | 42.7087 | 0.9781 | 2 | 1 | 18 | 28.15 |
CON1C=C(Cl)C=C1CN | COn1cc(Cl)cc1CN | false | CCC1CC(C)CC1CC | c1cc[nH]c1 | 160.604 | 39.8374 | 0.6586 | 3 | 1 | 19 | 40.18 |
O1C=CC(=N1)C1=NSC=N1 | c1cc(-c2ncsn2)no1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ncsn2)no1 | 153.166 | 35.406 | 1.1931 | 5 | 0 | 13 | 51.81 |
O=C(C1CC1)S(=O)(=O)C#N | N#CS(=O)(=O)C(=O)C1CC1 | false | CCC(C)(C)C(C)C1CC1 | C1CC1 | 159.166 | 32.2638 | -0.18112 | 4 | 0 | 15 | 75 |
NC1C=CN2C(=O)SC=C12 | NC1C=Cn2c1csc2=O | false | CC1CCC2C(C)CCC12 | O=c1scc2n1C=CC2 | 154.194 | 40.8374 | 0.3939 | 4 | 1 | 16 | 48.02 |
NC1CCCC2=C1C=NS2 | NC1CCCc2sncc21 | false | CC1CCCC2CCCC12 | c1nsc2c1CCCC2 | 154.238 | 41.9804 | 1.4792 | 3 | 1 | 20 | 38.91 |
CN1SC(=NO)C(=C1)C#C | C#Cc1cn(C)sc1=NO | false | CCC1CC(C)CC1CC | N=c1cc[nH]s1 | 154.194 | 38.5745 | 0.3578 | 4 | 1 | 16 | 37.52 |
COC(C)C1=C(Cl)C=NN1 | COC(C)c1[nH]ncc1Cl | false | CCC(C)C1CCCC1C | c1cn[nH]c1 | 160.604 | 39.0217 | 1.7705 | 2 | 1 | 19 | 37.91 |
CC1=CC2=C(O1)C=C(O)S2 | Cc1cc2sc(O)cc2o1 | false | CC1CC2CC(C)CC2C1 | c1cc2sccc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
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