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=S1(=O)CCOC2CC1C2 | O=S1(=O)CCOC2CC1C2 | true | CC1(C)CCCC2CC1C2 | O=S1(=O)CCOC2CC1C2 | 162.21 | 36.5488 | -0.0376 | 3 | 0 | 20 | 43.37 |
CNC(=S)N1NC2CC1C2 | CNC(=S)N1NC2CC1C2 | true | CCC(C)C1CC2CC1C2 | C1C2CC1NN2 | 157.242 | 43.4424 | -0.1581 | 2 | 2 | 21 | 27.3 |
CNC1=C(CC=C)SN=C1 | C=CCc1sncc1NC | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 45.5617 | 1.9133 | 3 | 1 | 20 | 24.92 |
CNCC(=O)S(=O)(=O)C=C | C=CS(=O)(=O)C(=O)CNC | false | CCCC(C)C(C)(C)CC | 163.198 | 38.0505 | -0.7093 | 4 | 1 | 19 | 63.24 | |
CNN=C1OC=CC=C1Cl | CNN=c1occcc1Cl | false | CCCC1CCCCC1C | N=c1cccco1 | 158.588 | 38.3407 | 0.9681 | 3 | 1 | 17 | 37.53 |
OC1=C2CC(=O)CC2=CS1 | O=C1Cc2csc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cscc2C1 | 154.19 | 38.3988 | 1.1214 | 3 | 1 | 16 | 37.3 |
O=S1(=O)CCNN=C1C#C | C#CC1=NNCCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)C=NNCC1 | 158.182 | 38.0575 | -1.0489 | 4 | 1 | 16 | 58.53 |
CCNC1=CSC=C1C#N | CCNc1cscc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 152.222 | 43.1977 | 2.05158 | 3 | 1 | 18 | 35.82 |
O=CC12CC1S(=O)(=O)CN2 | O=CC12CC1S(=O)(=O)CN2 | true | CCC12CCC(C)(C)C1C2 | O=S1(=O)CNC2CC21 | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
CC12CC(C(=N)N1)S2(=O)=O | CC12CC(C(=N)N1)S2(=O)=O | true | CC1CC2(C)CC1C2(C)C | N=C1NC2CC1S2(=O)=O | 160.198 | 36.5922 | -0.52983 | 3 | 2 | 18 | 70.02 |
COC1=NS(=O)(=O)CN1C | COC1=NS(=O)(=O)CN1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)CNC=N1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
CCC1=NC=C(S1)N1CC1 | CCc1ncc(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(N2CC2)s1 | 154.238 | 43.705 | 1.5255 | 3 | 0 | 20 | 15.9 |
CC1CNC(=S)NC(C)C1 | CC1CNC(=S)NC(C)C1 | true | CC1CCC(C)CC(C)C1 | S=C1NCCCCN1 | 158.27 | 46.9794 | 0.8788 | 1 | 2 | 24 | 24.06 |
NC1=C(CO)C(=CS1)C#N | N#Cc1csc(N)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 154.194 | 39.3692 | 0.69428 | 4 | 2 | 16 | 70.04 |
CNS(=O)(=O)CC(O)C#C | C#CC(O)CS(=O)(=O)NC | false | CCC(C)CC(C)(C)CC | 163.198 | 37.6863 | -1.4703 | 3 | 2 | 19 | 66.4 | |
C=CC12CC1CNC(=S)N2 | C=CC12CC1CNC(=S)N2 | true | CCC12CC(C)CCC1C2 | S=C1NCC2CC2N1 | 154.238 | 44.7714 | 0.4088 | 1 | 2 | 20 | 24.06 |
O=S1(=O)CCC2NC12C#N | N#CC12NC1CCS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)CCC2NC21 | 158.182 | 33.6715 | -1.00342 | 4 | 1 | 16 | 79.87 |
COC1=C(Cl)C(CN)=CN1 | COc1[nH]cc(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 160.604 | 40.2461 | 1.1354 | 2 | 2 | 19 | 51.04 |
O=S1(=O)CC2NCCC2O1 | O=S1(=O)CC2NCCC2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)CC2NCCC2O1 | 163.198 | 35.0675 | -0.9231 | 4 | 1 | 19 | 55.4 |
C=CC1=CC(CC#C)=NS1 | C#CCc1cc(C=C)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 149.218 | 44.742 | 1.9618 | 2 | 0 | 17 | 12.89 |
NCC1=CC(O)=CC(Cl)=C1 | NCc1cc(O)cc(Cl)c1 | false | CCC1CC(C)CC(C)C1 | c1ccccc1 | 157.6 | 41.0082 | 1.5043 | 2 | 2 | 18 | 46.25 |
CC1=CNC(=S)NNC1=O | CC1=CNC(=S)NNC1=O | true | CC1CCC(C)C(C)CC1 | O=C1C=CNC(=S)NN1 | 157.198 | 40.7691 | -0.6009 | 2 | 3 | 17 | 53.16 |
CC(OC1=CN=CS1)C=O | CC(C=O)Oc1cncs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 157.194 | 38.268 | 1.1093 | 4 | 0 | 17 | 39.19 |
NC1=CC=C2NSC(=O)N12 | Nc1ccc2[nH]sc(=O)n12 | false | CC1CCC2CCC(C)C12 | O=c1s[nH]c2cccn12 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
C=CNC1=NCS(=O)(=O)N1 | C=CNC1=NCS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)CN=CN1 | 161.186 | 37.6902 | -1.034 | 4 | 2 | 17 | 70.56 |
NC1CC2=C(C1)C(N)=CS2 | Nc1csc2c1CC(N)C2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 154.238 | 44.1148 | 0.7562 | 3 | 2 | 20 | 52.04 |
O=S1(=O)C=CC2NC1C=C2 | O=S1(=O)C=CC2C=CC1N2 | false | CC1(C)CCC2CCC1C2 | O=S1(=O)C=CC2C=CC1N2 | 157.194 | 37.9115 | -0.2174 | 3 | 1 | 17 | 46.17 |
CC1=C(SN=N1)C(=C)C=O | C=C(C=O)c1snnc1C | false | CCC(C)C1CCCC1C | c1csnn1 | 154.194 | 39.744 | 1.05862 | 4 | 0 | 16 | 42.85 |
NN1C=C(Cl)C=C1C1CC1 | Nn1cc(Cl)cc1C1CC1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CC2)c1 | 156.616 | 41.5674 | 1.7327 | 2 | 1 | 19 | 30.95 |
O=S1(=O)CNC2=NCCN12 | O=S1(=O)CNC2=NCCN21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)CNC2=NCCN21 | 161.186 | 35.9305 | -1.4515 | 4 | 1 | 17 | 61.77 |
C=CC1NN=CNS1(=O)=O | C=CC1NN=CNS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CNN=CN1 | 161.186 | 37.6682 | -1.0356 | 4 | 2 | 17 | 70.56 |
NC(=O)NCC1=NSC=C1 | NC(=O)NCc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 157.198 | 38.5371 | 0.3114 | 3 | 2 | 17 | 68.01 |
CC1OCC=C1S(O)(=O)=O | CC1OCC=C1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | C1=CCOC1 | 164.182 | 35.0456 | 0.1768 | 3 | 1 | 18 | 63.6 |
CC1C(CS1(=O)=O)N1CC1 | CC1C(N2CC2)CS1(=O)=O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(N2CC2)C1 | 161.226 | 38.6098 | -0.5125 | 3 | 0 | 21 | 37.15 |
ClC1=CC=C2C=COC2=C1 | Clc1ccc2ccoc2c1 | false | CC1CCC2CCCC2C1 | c1ccc2occc2c1 | 152.58 | 41.224 | 3.0862 | 1 | 0 | 15 | 13.14 |
COC(=C)C1=CC(N)=NS1 | C=C(OC)c1cc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 156.21 | 42.5694 | 1.3424 | 4 | 1 | 18 | 48.14 |
CNC(=S)NC(=N)C1CC1 | CNC(=S)NC(=N)C1CC1 | true | CCC(C)CC(C)C1CC1 | C1CC1 | 157.242 | 45.2441 | 0.46757 | 2 | 3 | 21 | 47.91 |
CC=C(CC=C)S(C)(=O)=O | C=CCC(=CC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.238 | 43.4148 | 1.5109 | 2 | 0 | 22 | 34.14 | |
CCNC1=CSC(CN)=C1 | CCNc1csc(CN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.254 | 46.3741 | 1.6386 | 3 | 2 | 22 | 38.05 |
CN(C)C(=O)C1=NSC=N1 | CN(C)C(=O)c1ncsn1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 157.198 | 37.9265 | 0.2399 | 4 | 0 | 17 | 46.09 |
CC1NC(=S)N(N=C)C1C | C=NN1C(=S)NC(C)C1C | false | CCC1C(C)CC(C)C1C | S=C1NCCN1 | 157.242 | 46.0457 | 0.5691 | 2 | 1 | 21 | 27.63 |
ON=CC1=NC=C(Cl)C=N1 | ON=Cc1ncc(Cl)cn1 | false | CCCC1CCC(C)CC1 | c1cncnc1 | 157.56 | 36.4225 | 0.9381 | 4 | 1 | 14 | 58.37 |
CCC1=CS(=O)(=O)CNC1 | CCC1=CS(=O)(=O)CNC1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNC1 | 161.226 | 40.1635 | 0.2558 | 3 | 1 | 21 | 46.17 |
ON=C1NC(CC=C)=CS1 | C=CCc1csc(=NO)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 156.21 | 39.9202 | 1.0946 | 3 | 2 | 18 | 48.38 |
CN1OC2=C(N=CS2)N=C1 | CN1C=Nc2ncsc2O1 | false | CC1CCC2CCCC2C1 | C1=Nc2ncsc2ON1 | 155.182 | 38.657 | 1.0421 | 5 | 0 | 15 | 37.72 |
CN1N=C(SC1=N)C(C)=O | CC(=O)c1nn(C)c(=N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1[nH]ncs1 | 157.198 | 36.9442 | 0.16367 | 5 | 1 | 17 | 58.74 |
NC(=S)N1C=CC(N)=C1O | NC(=S)n1ccc(N)c1O | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 157.198 | 42.6926 | -0.1324 | 4 | 3 | 17 | 77.2 |
CC=CC1=NC=C(S1)C=O | CC=Cc1ncc(C=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.206 | 42.2095 | 1.9887 | 3 | 0 | 17 | 29.96 |
CCN1CC=CN(O)C1=S | CCN1CC=CN(O)C1=S | true | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 158.226 | 42.6105 | 0.8117 | 2 | 1 | 20 | 26.71 |
C=CC1=NC(=NS1)N1CC1 | C=Cc1nc(N2CC2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(N2CC2)ns1 | 153.21 | 42.213 | 1.0011 | 4 | 0 | 17 | 28.79 |
COCC1=C(C)NC(=O)S1 | COCc1sc(=O)[nH]c1C | false | CCCC1CC(C)CC1C | O=c1[nH]ccs1 | 159.21 | 40.3897 | 0.89122 | 3 | 1 | 19 | 42.09 |
OCC1=C(OC=C)SC=N1 | C=COc1scnc1CO | false | CCCC1CCCC1CC | c1cscn1 | 157.194 | 38.8618 | 1.1577 | 4 | 1 | 17 | 42.35 |
O=S1(=O)COCCCC=C1 | O=S1(=O)C=CCCCOC1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCCOC1 | 162.21 | 38.1128 | 0.6828 | 3 | 0 | 20 | 43.37 |
CC(O)C1=CC=C(S1)C#N | CC(O)c1ccc(C#N)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 153.206 | 39.6678 | 1.67308 | 3 | 1 | 17 | 44.02 |
NCC1=CC(N)=CC=C1Cl | NCc1cc(N)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 156.616 | 43.7558 | 1.3809 | 2 | 2 | 19 | 52.04 |
CC#CCS(=O)(=O)C#CC | CC#CCS(=O)(=O)C#CC | true | CCCCC(C)(C)CCC | 156.206 | 40.6868 | 0.4053 | 2 | 0 | 18 | 34.14 | |
O=CC#CCC1=NN=NS1 | O=CC#CCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 153.166 | 35.248 | -0.3221 | 5 | 0 | 13 | 55.74 |
CNC1=NC=C(Cl)C=C1N | CNc1ncc(Cl)cc1N | false | CCC1CCC(C)CC1C | c1ccncc1 | 157.604 | 43.2061 | 1.3589 | 3 | 2 | 18 | 50.94 |
OCS(=O)(=O)NC(=N)C#C | C#CC(=N)NS(=O)(=O)CO | false | CCC(C)CC(C)(C)CC | 162.17 | 35.701 | -1.53393 | 4 | 3 | 16 | 90.25 | |
CCC1=CSN=C1OC=O | CCc1csnc1OC=O | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 38.184 | 1.2407 | 4 | 0 | 17 | 39.19 |
O=C1C=CN2CC2S1(=O)=O | O=C1C=CN2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=C1C=CN2CC2S1(=O)=O | 159.166 | 33.5608 | -0.9032 | 4 | 0 | 15 | 54.22 |
CS(=O)(=O)CC1=NN=CC1 | CS(=O)(=O)CC1=NN=CC1 | true | CC(C)(C)CC1CCCC1 | C1=NN=CC1 | 160.198 | 40.2548 | -0.1385 | 4 | 0 | 18 | 58.86 |
CNS(=O)(=O)C1OCC=C1 | CNS(=O)(=O)C1C=CCO1 | false | CCC(C)(C)C1CCCC1 | C1=CCOC1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
CC(C)C1=C(C)NC=C1Cl | Cc1[nH]cc(Cl)c1C(C)C | false | CC(C)C1C(C)CCC1C | c1cc[nH]c1 | 157.644 | 44.6287 | 3.09992 | 0 | 1 | 22 | 15.79 |
NCC1=CN=NC(O)=C1Cl | NCc1cnnc(O)c1Cl | false | CCC1CCCC(C)C1C | c1ccnnc1 | 159.576 | 36.5982 | 0.2943 | 4 | 2 | 16 | 72.03 |
CN=C1SN2CCCC2=N1 | CN=c1nc2n(s1)CCC2 | false | CCC1CC2CCCC2C1 | N=c1nc2n(s1)CCC2 | 155.226 | 39.912 | 0.4213 | 4 | 0 | 19 | 30.18 |
NC1=CC(Cl)=CC(CO)=N1 | Nc1cc(Cl)cc(CO)n1 | false | CCC1CC(C)CC(C)C1 | c1ccncc1 | 158.588 | 39.5822 | 0.8095 | 3 | 2 | 17 | 59.14 |
C=CCC1CNS(=O)(=O)N1 | C=CCC1CNS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 162.214 | 38.6602 | -0.6313 | 2 | 2 | 20 | 58.2 |
CC(C)CC1=CN=C(C)S1 | Cc1ncc(CC(C)C)s1 | false | CC(C)CC1CCC(C)C1 | c1cscn1 | 155.266 | 45.393 | 2.65002 | 2 | 0 | 23 | 12.89 |
CC1NS(=O)(=O)C1(C)CO | CC1NS(=O)(=O)C1(C)CO | true | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0083 | -0.9411 | 3 | 2 | 21 | 66.4 |
N=CNC(=O)C1=NSC=C1 | N=CNC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 155.182 | 38.3639 | 0.47997 | 4 | 2 | 15 | 65.84 |
CN1C(=O)NC2=C1SC=C2 | Cn1c(=O)[nH]c2ccsc21 | false | CC1CC2CCCC2C1C | O=c1[nH]c2ccsc2[nH]1 | 154.194 | 41.4167 | 0.9281 | 3 | 1 | 16 | 37.79 |
C=CC12CC(C1)CS2(=O)=O | C=CC12CC(C1)CS2(=O)=O | true | CCC12CC(CC1(C)C)C2 | O=S1(=O)CC2CC1C2 | 158.222 | 39.4388 | 0.7496 | 2 | 0 | 20 | 34.14 |
CC1OC1C1CNS1(=O)=O | CC1OC1C1CNS1(=O)=O | true | CC1CC1C1CCC1(C)C | O=S1(=O)NCC1C1CO1 | 163.198 | 35.0455 | -0.9247 | 3 | 1 | 19 | 58.7 |
CNS(=O)(=O)N1CCCC1 | CNS(=O)(=O)N1CCCC1 | true | CCC(C)(C)C1CCCC1 | C1CCNC1 | 164.23 | 38.7865 | -0.4536 | 2 | 1 | 22 | 49.41 |
CC(C)CC1NCS1(=O)=O | CC(C)CC1NCS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CNC1 | 163.242 | 40.1655 | 0.3341 | 3 | 1 | 23 | 46.17 |
O=S1(=O)NC2(CC2O1)C#C | C#CC12CC1OS(=O)(=O)N2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)NC2CC2O1 | 159.166 | 33.1095 | -1.0047 | 3 | 1 | 15 | 55.4 |
CC1=C(O)C2=C(CNC2)S1 | Cc1sc2c(c1O)CNC2 | false | CC1CC2CCCC2C1C | c1cc2c(s1)CNC2 | 155.222 | 41.2645 | 1.36532 | 3 | 2 | 19 | 32.26 |
CON1C=NC2=C1SN=C2 | COn1cnc2cnsc21 | false | CCC1CCC2CCCC12 | c1nc2cnsc2[nH]1 | 155.182 | 37.909 | 0.5512 | 5 | 0 | 15 | 39.94 |
NC(=S)NCCC(=O)C=C | C=CC(=O)CCNC(N)=S | false | CCC(C)CCCC(C)C | 158.226 | 44.6091 | -0.0352 | 2 | 2 | 20 | 55.12 | |
C1OC1C1NC2=NSC=C12 | c1snc2c1C(C1CO1)N2 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1C(C1CO1)N2 | 154.194 | 38.2177 | 1.0085 | 4 | 1 | 16 | 37.45 |
CC(N)C1COS(=O)(=O)C1 | CC(N)C1COS(=O)(=O)C1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)CCCO1 | 165.214 | 36.8782 | -0.6902 | 4 | 1 | 21 | 69.39 |
CC1C(CN)C1S(N)(=O)=O | CC1C(CN)C1S(N)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CC1 | 164.23 | 38.6036 | -1.1319 | 3 | 2 | 22 | 86.18 |
NN1CC2=CC=CN2C1=S | NN1Cc2cccn2C1=S | false | CC1CC2CCCC2C1C | S=C1NCc2cccn21 | 153.21 | 42.1584 | 0.3104 | 3 | 1 | 17 | 34.19 |
CC1(CN1S(N)(=O)=O)C#N | CC1(C#N)CN1S(N)(=O)=O | false | CCC1(C)CC1C(C)(C)C | C1CN1 | 161.186 | 33.8312 | -1.21222 | 3 | 1 | 17 | 86.96 |
CCC1CNC(=S)N1C=N | CCC1CNC(=S)N1C=N | true | CCC1CCC(C)C1CC | S=C1NCCN1 | 157.242 | 45.3024 | 0.56217 | 2 | 2 | 21 | 39.12 |
CC1=CSC(C(N)=C)=C1Cl | C=C(N)c1scc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 173.668 | 47.2874 | 2.63932 | 2 | 1 | 18 | 26.02 |
O=CS(=O)(=O)C1CCC1=O | O=CS(=O)(=O)C1CCC1=O | true | CCC(C)(C)C1CCC1C | O=C1CCC1 | 162.166 | 33.6993 | -0.6771 | 4 | 0 | 16 | 68.28 |
COC(C)CNNC(N)=S | COC(C)CNNC(N)=S | true | CCC(C)CCCC(C)C | 163.246 | 44.3948 | -0.6409 | 3 | 3 | 23 | 59.31 | |
CN=C1N(SN=C1C)C=O | CN=c1c(C)nsn1C=O | false | CCC1CCC(C)C1CC | N=c1cns[nH]1 | 157.198 | 38.4765 | -0.17818 | 5 | 0 | 17 | 47.25 |
CNC1=NCCS(=O)(=O)N1 | CNC1=NCCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)CCN=CN1 | 163.202 | 38.2842 | -1.5052 | 4 | 2 | 19 | 70.56 |
OC1CC1N1SC(=O)C=C1 | O=c1ccn(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1ccn(C2CC2)s1 | 157.194 | 38.2398 | 0.2155 | 4 | 1 | 17 | 42.23 |
CC1C(C=O)N1S(C)(=O)=O | CC1C(C=O)N1S(C)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CN1 | 163.198 | 35.9968 | -0.7824 | 3 | 0 | 19 | 54.22 |
CCCC1=NC(=N)SN1O | CCCc1nc(=N)sn1O | false | CCCC1CC(C)CC1C | N=c1nc[nH]s1 | 159.214 | 37.1382 | 0.61387 | 5 | 2 | 19 | 61.9 |
NC1=NC2=C(CON=C2)S1 | Nc1nc2c(s1)CON=C2 | false | CC1CC2CCCCC2C1 | C1=NOCc2scnc21 | 155.182 | 38.9094 | 0.5894 | 5 | 1 | 15 | 60.5 |
OC1=CC2=C(C=CS2)C1=O | O=C1C(O)=Cc2sccc21 | false | CC1CC2CCCC2C1C | O=C1C=Cc2sccc21 | 152.174 | 39.2553 | 1.8433 | 3 | 1 | 14 | 37.3 |
CC(=C)C#CS(=O)(=O)NN | C=C(C)C#CS(=O)(=O)NN | false | CCC(C)(C)CCC(C)C | 160.198 | 38.8329 | -0.6835 | 3 | 2 | 18 | 72.19 | |
CC1=CC2=C(NC(=O)C2)S1 | Cc1cc2c(s1)NC(=O)C2 | false | CC1CC2CC(C)CC2C1 | O=C1Cc2ccsc2N1 | 153.206 | 41.3897 | 1.55112 | 2 | 1 | 17 | 29.1 |
C=CC1CC2=C1C(=N)SN2 | C=CC1Cc2[nH]sc(=N)c21 | false | CCC1CC2CCC(C)C12 | N=c1s[nH]c2c1CC2 | 152.222 | 41.1664 | 1.38137 | 2 | 2 | 18 | 39.64 |
CN1C2CNCC2NC1=S | CN1C(=S)NC2CNCC21 | false | CC1CC2CCCC2C1C | S=C1NC2CNCC2N1 | 157.242 | 43.9424 | -0.8533 | 2 | 2 | 21 | 27.3 |
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