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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NNS(=O)(=O)C1C2CC(O)CNC12 | NNS(=O)(=O)C1C2CC(O)CNC21 | false | CCC(C)(C)C1C2CCC(C)CC21 | C1CNC2CC2C1 | 207.255 | 45.9354 | -2.4993 | 5 | 4 | 26 | 104.45 |
CCNN1CC(C)NN=CS1(=O)=O | CCNN1CC(C)NN=CS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | O=S1(=O)C=NNCCN1 | 206.271 | 50.3922 | -0.9223 | 5 | 2 | 27 | 73.8 |
CCC1=CS(=O)(=O)C(N1)(C#C)C#N | C#CC1(C#N)NC(CC)=CS1(=O)=O | false | CCC1CC(C)(C)C(CC)(CC)C1 | O=S1(=O)C=CNC1 | 196.231 | 47.6065 | 0.10888 | 4 | 1 | 21 | 69.96 |
CC1=NC=C(S1)C(C)(C)CNC=O | Cc1ncc(C(C)(C)CNC=O)s1 | false | CCCCC(C)(C)C1CCC(C)C1 | c1cscn1 | 198.291 | 53.9437 | 1.47512 | 3 | 1 | 27 | 41.99 |
ON(C(=S)NC1CC1)C1=COCC1 | ON(C(=S)NC1CC1)C1=COCC1 | true | CC(CC1CC1)C(C)C1CCCC1 | S=C(NC1=COCC1)NC1CC1 | 200.263 | 51.0332 | 0.9762 | 3 | 2 | 25 | 44.73 |
ClC1=C2ONC=NOCCN2C=C1 | Clc1ccn2c1ONC=NOCC2 | false | CC1CCC2CCCCCCCC12 | C1=NOCCn2cccc2ON1 | 201.613 | 47.6497 | 0.9984 | 5 | 1 | 21 | 47.78 |
CN1N=CC(=C1C#C)S(=O)(=O)C#C | C#Cc1c(S(=O)(=O)C#C)cnn1C | false | CCC1C(C)CCC1C(C)(C)CC | c1cn[nH]c1 | 194.215 | 47.1618 | -0.2342 | 4 | 0 | 19 | 51.96 |
C1OC2=C(SC3=C2C=NO3)C2OC12 | c1noc2sc3c(c12)OCC1OC31 | false | C1CC2CC3C4CC4CCC3C2C1 | c1noc2sc3c(c12)OCC1OC31 | 195.199 | 44.995 | 1.7216 | 5 | 0 | 18 | 47.79 |
OC1CC2C1C1=C(CC2=C)N=NS1 | C=C1Cc2nnsc2C2C(O)CC12 | false | CC1CC2CCCC2C2C(C)CC12 | C=C1Cc2nnsc2C2CCC12 | 194.259 | 49.6078 | 1.1148 | 4 | 1 | 23 | 46.01 |
CN(O)S(=O)(=O)C=CCC(N)CN | CN(O)S(=O)(=O)C=CCC(N)CN | true | CCC(C)CCCC(C)(C)C(C)C | 209.271 | 49.2561 | -1.173 | 5 | 3 | 28 | 109.65 | |
C=C1OCOC11CNC2=NSN=C12 | C=C1OCOC12CNc1nsnc12 | false | CC1CCCC12CCC1CCCC12 | C=C1OCOC12CNc1nsnc12 | 197.219 | 46.2537 | 0.6769 | 6 | 1 | 20 | 56.27 |
CC1(C=C)C(O)C(=N)NC(=S)N1O | C=CC1(C)C(O)C(=N)NC(=S)N1O | false | CCC1(C)C(C)C(C)CC(C)C1C | N=C1CCNC(=S)N1 | 201.251 | 51.6947 | -0.15143 | 4 | 4 | 24 | 79.58 |
C=C1C2CNS(=O)(=O)C1CN2C=O | C=C1C2CNS(=O)(=O)C1CN2C=O | true | CCC1CC2C(C)C1CCC2(C)C | C=C1C2CNS(=O)(=O)C1CN2 | 202.235 | 46.4085 | -1.3152 | 3 | 1 | 23 | 66.48 |
CC12NC(=O)NC1C2C1=CSC=C1 | CC12NC(=O)NC1C2c1ccsc1 | false | CC1CC2C(C3CCCC3)C2(C)C1 | O=C1NC2C(N1)C2c1ccsc1 | 194.259 | 50.9204 | 1.2854 | 2 | 2 | 23 | 41.13 |
CC(=N)N(N)C(=NS(C)(=O)=O)C#C | C#CC(=NS(C)(=O)=O)N(N)C(C)=N | false | CCC(CC(C)(C)C)C(C)C(C)C | 202.239 | 50.5389 | -0.84943 | 4 | 2 | 23 | 99.61 | |
COCC1(C2CC1CC2)S(N)(=O)=O | COCC1(S(N)(=O)=O)C2CCC1C2 | false | CCCC1(C(C)(C)C)C2CCC1C2 | C1CC2CC1C2 | 205.279 | 48.5452 | 0.09 | 3 | 1 | 28 | 69.39 |
NCC1NS(=O)(=O)C1(N)CC(O)=O | NCC1NS(=O)(=O)C1(N)CC(=O)O | false | CCC1CC(C)(C)C1(C)CC(C)C | O=S1(=O)CCN1 | 209.227 | 44.0691 | -2.6236 | 5 | 4 | 24 | 135.51 |
NC1=C(C=C)C(=N)N(OCC#C)S1 | C#CCOn1sc(N)c(C=C)c1=N | false | CCCCC1CC(C)C(CC)C1C | N=c1ccs[nH]1 | 195.247 | 52.9471 | 0.31607 | 5 | 2 | 22 | 64.03 |
ON=C1SNC2=C1C(O)=C(S2)C#C | C#Cc1sc2[nH]sc(=NO)c2c1O | false | CCC1CC2CCC(CC)C2C1C | N=c1s[nH]c2sccc12 | 212.255 | 51.002 | 1.2677 | 5 | 3 | 17 | 68.61 |
C=C1C2NC2C23CC12NNS3(=O)=O | C=C1C2NC2C23CC12NNS3(=O)=O | true | CC1C2CC2C23CC12CCC3(C)C | C=C1C2NC2C23CC12NNS3(=O)=O | 199.235 | 45.1219 | -1.7845 | 4 | 3 | 22 | 80.14 |
CC1CC(=C)CC2=C(N1)SC(N)=N2 | C=C1Cc2nc(N)sc2NC(C)C1 | false | CC1CC(C)CC2CC(C)CC2C1 | C=C1CCNc2scnc2C1 | 195.291 | 57.0721 | 2.0281 | 4 | 2 | 26 | 50.94 |
NC1C(NC(N)=S)C1(CO)CCO | NC(=S)NC1C(N)C1(CO)CCO | false | CCCC1(CC)C(C)C1CC(C)C | C1CC1 | 205.283 | 52.9061 | -2.1098 | 4 | 5 | 28 | 104.53 |
O=CC1C2C(NS1(=O)=O)C=CC2=O | O=CC1C2C(=O)C=CC2NS1(=O)=O | false | CCC1C2C(C)CCC2CC1(C)C | O=C1C=CC2NS(=O)(=O)CC12 | 201.203 | 43.3325 | -1.3894 | 4 | 1 | 20 | 80.31 |
CC1CNC2(CO)C1C1=NSC=C21 | CC1CNC2(CO)c3csnc3C12 | false | CCC12CCC(C)C1C1CCCC12 | c1snc2c1C1NCCC21 | 196.275 | 50.7855 | 0.6672 | 4 | 2 | 25 | 45.15 |
CC(OC1C(C)C1C#C)S(C)(=O)=O | C#CC1C(C)C1OC(C)S(C)(=O)=O | false | CCC1C(C)C1CC(C)C(C)(C)C | C1CC1 | 202.275 | 50.6658 | 0.6613 | 3 | 0 | 27 | 43.37 |
CN(C(C)=O)C(=S)N1CCCN1C | CC(=O)N(C)C(=S)N1CCCN1C | false | CC(C)C(C)C(C)C1CCCC1C | C1CNNC1 | 201.295 | 54.995 | 0.3021 | 3 | 0 | 28 | 26.79 |
CC1=C(CN)C=C(O)C(CN)=C1Cl | Cc1c(CN)cc(O)c(CN)c1Cl | false | CCC1CC(C)C(CC)C(C)C1C | c1ccccc1 | 200.669 | 53.6366 | 1.27142 | 3 | 3 | 26 | 72.27 |
CCC1(C)N2C(C)CC2CS1(=O)=O | CCC1(C)N2C(C)CC2CS1(=O)=O | true | CCC1(C)C2C(C)CC2CC1(C)C | O=S1(=O)CC2CCN2C1 | 203.307 | 52.1888 | 1.0038 | 3 | 0 | 30 | 37.38 |
COC(C#N)C1=CN(C)C(=S)NC1 | COC(C#N)C1=CN(C)C(=S)NC1 | true | CCC(CC)C1CCC(C)C(C)C1 | S=C1NC=CCN1 | 197.263 | 52.8567 | 0.22878 | 3 | 1 | 24 | 48.29 |
CN1C(=C)C(CCN)COS1(=O)=O | C=C1C(CCN)COS(=O)(=O)N1C | false | CCCC1CCC(C)(C)C(C)C1C | C=C1CCOS(=O)(=O)N1 | 206.267 | 48.9362 | -0.3281 | 4 | 1 | 27 | 72.63 |
CC(OC=O)C1C(C)N1C(=S)NN | CC(OC=O)C1C(C)N1C(=S)NN | true | CCCC(C)C1C(C)C1C(C)CC | C1CN1 | 203.267 | 51.6211 | -0.6312 | 4 | 2 | 26 | 67.36 |
CC1=C(C)C(N=CNC(N)=S)=NC1 | CC1=C(C)C(N=CNC(N)=S)=NC1 | true | CC(C)CCCC1CCC(C)C1C | C1=CCN=C1 | 196.279 | 59.0891 | 0.5964 | 3 | 2 | 25 | 62.77 |
ON=C1CCN2CS(=O)(=O)C(O)C12 | O=S1(=O)CN2CCC(=NO)C2C1O | false | CCC1CCC2CC(C)(C)C(C)C12 | N=C1CCN2CS(=O)(=O)CC12 | 206.223 | 44.1261 | -1.4048 | 6 | 2 | 23 | 90.2 |
CC1C(C)N1N=CC1=NC(C)=NS1 | Cc1nsc(C=NN2C(C)C2C)n1 | false | CC1CCC(CCC2C(C)C2C)C1 | C(=NN1CC1)c1ncns1 | 196.279 | 53.003 | 1.27302 | 5 | 0 | 25 | 41.15 |
CC(C)C(N)(CCCN)S(O)(=O)=O | CC(C)C(N)(CCCN)S(=O)(=O)O | false | CCCCC(C)(C(C)C)C(C)(C)C | 210.299 | 51.5934 | -0.0759 | 4 | 3 | 31 | 106.41 | |
CC1C(CN)=CC2=C1NC(C)=C2Cl | Cc1[nH]c2c(c1Cl)C=C(CN)C2C | false | CCC1CC2C(C)C(C)CC2C1C | C1=Cc2cc[nH]c2C1 | 196.681 | 55.9861 | 2.43572 | 1 | 2 | 26 | 41.81 |
N#CC1=CC=C2SC3=C(COC3)N12 | N#Cc1ccc2sc3c(n12)COC3 | false | CCC1CCC2CC3CCCC3C12 | c1cc2sc3c(n2c1)COC3 | 190.227 | 48.482 | 1.90268 | 4 | 0 | 19 | 37.43 |
CS(=O)(=O)CC1=C(CC=C)C=NO1 | C=CCc1cnoc1CS(C)(=O)=O | false | CCCC1CCCC1CC(C)(C)C | c1cnoc1 | 201.247 | 48.9518 | 0.9477 | 4 | 0 | 24 | 60.17 |
CC1=C(Cl)C2=C(NN(N=C)C2=O)O1 | C=Nn1[nH]c2oc(C)c(Cl)c2c1=O | false | CCC1CC2CC(C)C(C)C2C1C | O=c1[nH][nH]c2occc12 | 199.597 | 49.5187 | 1.34812 | 4 | 1 | 19 | 63.29 |
C1OCC2C1N2N=CC1=CSC=N1 | C(=NN1C2COCC21)c1cscn1 | false | C1CCC(CCC2C3CCCC32)C1 | C(=NN1C2COCC21)c1cscn1 | 195.247 | 49.942 | 0.56 | 5 | 0 | 22 | 37.49 |
CC(=C)C=CC1=C(Cl)C(N)=C(C)N1 | C=C(C)C=Cc1[nH]c(C)c(N)c1Cl | false | CC(C)CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 196.681 | 58.8001 | 3.14802 | 1 | 2 | 26 | 41.81 |
CC(=NNC(=N)C#C)C1=NC=CS1 | C#CC(=N)NN=C(C)c1nccs1 | false | CCC(C)CCC(C)C1CCCC1 | c1cscn1 | 192.247 | 54.0204 | 1.06717 | 4 | 2 | 21 | 61.13 |
CNS(=O)(=O)C(=CC)C1=CN=NN1 | CC=C(c1cnn[nH]1)S(=O)(=O)NC | false | CCC(C1CCCC1)C(C)(C)CC | c1c[nH]nn1 | 202.239 | 48.0132 | -0.2853 | 4 | 2 | 23 | 87.74 |
CNC12CCC1C1=C(SN=N1)C2=C | C=C1c2snnc2C2CCC12NC | false | CCC12CCC1C1CCCC1C2C | C=C1c2snnc2C2CCC12 | 193.275 | 52.7087 | 1.4005 | 4 | 1 | 24 | 37.81 |
OCC(N1CCC1)C1=NSC=C1O | OCC(c1nscc1O)N1CCC1 | false | CCC(C1CCC1)C1CCCC1C | c1cc(CN2CCC2)ns1 | 200.263 | 49.7956 | 0.5878 | 5 | 2 | 25 | 56.59 |
CN1OCS(=O)(=O)C(=C(N)N)C1=O | CN1OCS(=O)(=O)C(=C(N)N)C1=O | true | CC(C)C1C(C)C(C)CCC1(C)C | C=C1C(=O)NOCS1(=O)=O | 207.211 | 43.0426 | -2.1512 | 6 | 2 | 22 | 115.72 |
CCC1=COC2=CSC=C2OCO1 | CCC1=COc2cscc2OCO1 | false | CCC1CCCC2CCCC2CC1 | C1=COc2cscc2OCO1 | 198.243 | 49.901 | 2.7448 | 4 | 0 | 23 | 27.69 |
NC(=O)N(CCCN1CC1)C(N)=S | NC(=O)N(CCCN1CC1)C(N)=S | true | CC(C)C(CCCC1CC1)C(C)C | C1CN1 | 202.283 | 54.1318 | -0.6836 | 3 | 2 | 27 | 75.36 |
CS(=O)(=O)C1CC(C=C1)C1CCC1 | CS(=O)(=O)C1C=CC(C2CCC2)C1 | false | CC(C)(C)C1CCC(C2CCC2)C1 | C1=CC(C2CCC2)CC1 | 200.303 | 53.2198 | 1.7758 | 2 | 0 | 29 | 34.14 |
CN=C1NC(=S)N(CC1O)N(C)C | CN=C1NC(=S)N(N(C)C)CC1O | false | CCC1CC(C)C(C(C)C)CC1C | N=C1CCNC(=S)N1 | 202.283 | 55.4925 | -0.9577 | 4 | 2 | 27 | 51.1 |
CCN(N=C)C1CN2SC(=O)C=C12 | C=NN(CC)C1Cn2sc(=O)cc21 | false | CCC(CC)C1CC2CC(C)CC21 | O=c1cc2n(s1)CC2 | 197.263 | 53.249 | 0.902 | 5 | 0 | 24 | 37.6 |
CC(=CC=C)C=NNS(=O)(=O)NN | C=CC=C(C)C=NNS(=O)(=O)NN | false | CCCC(C)CCCC(C)(C)CC | 204.255 | 51.8246 | -0.5978 | 4 | 3 | 25 | 96.58 | |
ON1C(=N)C(C#C)N2C(=N)SC=C12 | C#CC1C(=N)N(O)c2csc(=N)n21 | false | CCC1C(C)C(C)C2CCC(C)C12 | N=C1Cn2c(csc2=N)N1 | 194.219 | 48.0259 | 0.38984 | 5 | 3 | 19 | 76.1 |
OC1=C2OC3CC(C3)C1=C(Cl)C=C2 | Oc1c2ccc(Cl)c1C1CC(C1)O2 | false | CC1CCC2CC3CC(C3)C1C2C | c1cc2cc(c1)C1CC(C1)O2 | 196.633 | 49.5078 | 2.684 | 2 | 1 | 22 | 29.46 |
CC1(C)OC(NS(N)(=O)=O)=CC=C1 | CC1(C)C=CC=C(NS(N)(=O)=O)O1 | false | CC(C)(C)CC1CCCC(C)(C)C1 | C1=CCOC=C1 | 204.251 | 48.6299 | -0.0141 | 3 | 2 | 25 | 81.42 |
CNNC(=O)C1CCC2=CSN=C12 | CNNC(=O)C1CCc2csnc21 | false | CCCC(C)C1CCC2CCCC21 | c1snc2c1CCC2 | 197.263 | 50.3784 | 0.4235 | 4 | 2 | 24 | 54.02 |
NS(=O)(=O)C12NC(C=C)(C=C1)C=C2 | C=CC12C=CC(S(N)(=O)=O)(C=C1)N2 | false | CCC12CCC(C(C)(C)C)(CC1)C2 | C1=CC2C=CC1N2 | 198.247 | 50.1819 | -0.3748 | 3 | 2 | 23 | 72.19 |
C1NC11CC2C(C1)=CC1=NSC=C21 | C1=C2CC3(CN3)CC2c2csnc21 | false | C1CC2CC3CC4(CC4)CC3C2C1 | C1=C2CC3(CN3)CC2c2csnc21 | 190.271 | 52.7997 | 1.7595 | 3 | 1 | 23 | 34.83 |
CC=C1C2CC2N=C(N)CS1(=O)=O | CC=C1C2CC2N=C(N)CS1(=O)=O | true | CCC1C2CC2CC(C)CC1(C)C | C=C1C2CC2N=CCS1(=O)=O | 200.263 | 51.0612 | 0.0643 | 4 | 1 | 25 | 72.52 |
OC1C(CC=C)C1(C=C)S(O)(=O)=O | C=CCC1C(O)C1(C=C)S(=O)(=O)O | false | CCCC1C(C)C1(CC)C(C)(C)C | C1CC1 | 204.247 | 48.7874 | 0.3658 | 3 | 2 | 25 | 74.6 |
CN1C2C1S(=O)(=O)C1COCCC21 | CN1C2C3CCOCC3S(=O)(=O)C21 | false | CC1C2C3CCCCC3C(C)(C)C12 | O=S1(=O)C2COCCC2C2NC21 | 203.263 | 46.9728 | -0.54 | 4 | 0 | 26 | 46.38 |
CC1C2CNC(=S)N2C(=C)C1C#N | C=C1C(C#N)C(C)C2CNC(=S)N12 | false | CCC1C(C)C2CCC(C)C2C1C | C=C1CCC2CNC(=S)N12 | 193.275 | 53.6347 | 0.84828 | 2 | 1 | 24 | 39.06 |
CC(C)(N)C1(CC1)N1SC=CC1=O | CC(C)(N)C1(n2sccc2=O)CC1 | false | CC1CCCC1C1(C(C)(C)C)CC1 | O=c1ccsn1C1CC1 | 198.291 | 54.0534 | 1.1362 | 4 | 1 | 27 | 48.02 |
CN(C=C)C1=NSC(OC=C)=C1O | C=COc1snc(N(C)C=C)c1O | false | CCCC1CCC(C(C)CC)C1C | c1cnsc1 | 198.247 | 53.2038 | 1.9507 | 5 | 1 | 23 | 45.59 |
CC1C2CC1(O)C1=NSN=C1C=C2 | CC1C2C=Cc3nsnc3C1(O)C2 | false | CC1C2CCC3CCCC3C1(C)C2 | C1=CC2CC(C2)c2nsnc21 | 194.259 | 50.1108 | 1.4085 | 4 | 1 | 23 | 46.01 |
CC1C(O)S(=O)(=O)OC1(C)C(N)=N | CC1C(O)S(=O)(=O)OC1(C)C(=N)N | false | CC1C(C)C(C)(C(C)C)CC1(C)C | O=S1(=O)CCCO1 | 208.239 | 45.4947 | -1.00443 | 5 | 3 | 25 | 113.47 |
COCS(=O)(=O)CC1C=CC2OC12 | COCS(=O)(=O)CC1C=CC2OC12 | true | CCCC(C)(C)CC1CCC2CC21 | C1=CC2OC2C1 | 204.247 | 46.9538 | -0.0415 | 4 | 0 | 25 | 55.9 |
CC1(N)C2C1(C)C(OS2(=O)=O)C#C | C#CC1OS(=O)(=O)C2C(C)(N)C12C | false | CCC1CC(C)(C)C2C(C)(C)C12C | O=S1(=O)OCC2CC21 | 201.247 | 47.1132 | -0.5459 | 4 | 1 | 24 | 69.39 |
CCC(C)C1=C2ONC(=O)C2=CS1 | CCC(C)c1scc2c(=O)[nH]oc12 | false | CCC(C)C1CCC2C(C)CCC12 | O=c1[nH]oc2cscc12 | 197.259 | 53.4177 | 2.6961 | 3 | 1 | 24 | 46 |
C=C1CCS(=O)(=O)CC(=CC1)C#N | C=C1CC=C(C#N)CS(=O)(=O)CC1 | false | CCC1CCC(C)CCC(C)(C)C1 | C=C1CC=CCS(=O)(=O)CC1 | 197.259 | 50.7238 | 1.20118 | 3 | 0 | 24 | 57.93 |
CCC(=O)C1C(=O)OC(C)S1(=O)=O | CCC(=O)C1C(=O)OC(C)S1(=O)=O | true | CCC(C)C1C(C)CC(C)C1(C)C | O=C1CS(=O)(=O)CO1 | 206.219 | 43.5598 | -0.3483 | 5 | 0 | 23 | 77.51 |
CC1=CC23CC2OS(=O)(=O)C3NC1 | CC1=CC23CC2OS(=O)(=O)C3NC1 | true | CC1CCC2C(C)(C)CC3CC32C1 | O=S1(=O)OC2CC23C=CCNC31 | 201.247 | 46.3905 | -0.0193 | 4 | 1 | 24 | 55.4 |
OC12CCOC1(CS2(=O)=O)C1CC1 | O=S1(=O)CC2(C3CC3)OCCC21O | false | CC1(C)CC2(C3CC3)CCCC12C | O=S1(=O)CC2(C3CC3)OCCC21 | 204.247 | 44.7606 | -0.3275 | 4 | 1 | 25 | 63.6 |
CC1C(CC2=CC=CS2)C1C1CO1 | CC1C(Cc2cccs2)C1C1CO1 | false | CC1C(CC2CCCC2)C1C1CC1 | c1csc(CC2CC2C2CO2)c1 | 194.299 | 53.907 | 2.5715 | 2 | 0 | 27 | 12.53 |
CC1NCC(O)C2CC1S(=O)(=O)N2 | CC1NCC(O)C2CC1S(=O)(=O)N2 | true | CC1CCC(C)C2CC1CC2(C)C | O=S1(=O)NC2CCNCC1C2 | 206.267 | 47.72 | -1.6007 | 4 | 3 | 27 | 78.43 |
CCOC(=CCC1=CSC=C1)C#N | CCOC(C#N)=CCc1ccsc1 | false | CCCC(CC)CCC1CCCC1 | c1ccsc1 | 193.271 | 53.345 | 2.73458 | 3 | 0 | 24 | 33.02 |
CCCC1(C)NC(=S)NC2CC12O | CCCC1(C)NC(=S)NC2CC21O | false | CCCC1(C)CC(C)CC2CC21C | S=C1NCC2CC2N1 | 200.307 | 55.5372 | 0.5263 | 2 | 3 | 29 | 44.29 |
CN1C=CC2=C1NNC(=S)N(C)C2 | CN1Cc2ccn(C)c2NNC1=S | false | CC1CCC2C(C)CCC2CC1C | S=C1NCc2cc[nH]c2NN1 | 196.279 | 56.2364 | 0.6719 | 3 | 2 | 25 | 32.23 |
CN(C)N=CS(=O)(=O)OCCC#C | C#CCCOS(=O)(=O)C=NN(C)C | false | CCCCCC(C)(C)CCC(C)C | 204.251 | 50.5008 | -0.139 | 5 | 0 | 25 | 58.97 | |
CON1C=C2CCC(N)=C2S1(=O)=O | CON1C=C2CCC(N)=C2S1(=O)=O | true | CCC1CC2CCC(C)C2C1(C)C | O=S1(=O)NC=C2CCC=C21 | 202.235 | 46.2982 | 0.0412 | 4 | 1 | 23 | 72.63 |
NCCNC(=S)NC1CCON=C1 | NCCNC(=S)NC1C=NOCC1 | false | CCCCC(C)CC1CCCCC1 | C1=NOCCC1 | 202.283 | 55.6398 | -0.8161 | 4 | 3 | 27 | 71.67 |
CC(C)S(=O)(=O)C1(O)C=CC(C)=C1 | CC1=CC(O)(S(=O)(=O)C(C)C)C=C1 | false | CC1CCC(C)(C(C)(C)C(C)C)C1 | C1=CCC=C1 | 202.275 | 51.9026 | 1.0143 | 3 | 1 | 27 | 54.37 |
CNC1=C2SN=C(C)N2C(=O)N1C | CNc1c2snc(C)n2c(=O)n1C | false | CCC1C(C)C(C)C2C(C)CCC12 | O=c1[nH]cc2sncn12 | 198.251 | 52.5937 | 0.44462 | 6 | 1 | 23 | 51.33 |
NC1=C2OC(CC#C)=NN2C(=N)S1 | C#CCc1nn2c(=N)sc(N)c2o1 | false | CCCC1CC2C(C)CC(C)C2C1 | N=c1scc2ocnn12 | 194.219 | 48.1391 | 0.22617 | 6 | 2 | 19 | 80.31 |
CCCC(C=CCO)C1=NC=NS1 | CCCC(C=CCO)c1ncns1 | false | CCCCC(CCC)C1CCCC1 | c1ncsn1 | 198.291 | 53.7838 | 1.9703 | 4 | 1 | 27 | 46.01 |
CN1SC(=O)C=C1N1C=NC(N)=C1 | Cn1sc(=O)cc1-n1cnc(N)c1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1cc(-n2ccnc2)[nH]s1 | 196.235 | 51.0944 | 0.2147 | 6 | 1 | 21 | 65.84 |
C=CC1CC2=C(CC1=O)SC(=O)O2 | C=CC1Cc2oc(=O)sc2CC1=O | false | CCC1CC2CC(C)CC2CC1C | O=C1CCc2oc(=O)sc2C1 | 196.227 | 48.957 | 1.1712 | 4 | 0 | 21 | 47.28 |
O=CNCCCC(=O)C1=CN=CS1 | O=CNCCCC(=O)c1cncs1 | false | CCCCCCC(C)C1CCCC1 | c1cscn1 | 198.247 | 49.7452 | 0.852 | 4 | 1 | 23 | 59.06 |
CCCCN1CC(O)C=CNC1=S | CCCCN1CC(O)C=CNC1=S | true | CCCCC1CC(C)CCCC1C | S=C1NC=CCCN1 | 200.307 | 57.3615 | 0.8512 | 2 | 2 | 29 | 35.5 |
COC1=C(SC=C1N)C(C)(N)CN | COc1c(N)csc1C(C)(N)CN | false | CCC1C(C)CCC1C(C)(C)CC | c1ccsc1 | 201.295 | 55.8772 | 0.4715 | 5 | 3 | 28 | 87.29 |
O=CS(=O)(=O)C1CC=CC(N1)C#C | C#CC1C=CCC(S(=O)(=O)C=O)N1 | false | CCC1CCCC(C(C)(C)CC)C1 | C1=CCNCC1 | 199.231 | 48.972 | -0.5312 | 4 | 1 | 22 | 63.24 |
CC(C)C=C1CONC(=O)S1(=O)=O | CC(C)C=C1CONC(=O)S1(=O)=O | true | CC(C)CC1CCCC(C)C1(C)C | C=C1CONC(=O)S1(=O)=O | 205.235 | 46.3245 | 0.5959 | 4 | 1 | 24 | 72.47 |
CC1C2C=CC(CN2C(N)=S)C1=C | C=C1C2C=CC(C1C)N(C(N)=S)C2 | false | CC(C)C1CC2CCC1C(C)C2C | C=C1CC2C=CC1CN2 | 194.303 | 58.2134 | 1.2925 | 1 | 1 | 27 | 29.26 |
CCN=C(CC1=CN=C(N)S1)NO | CCN=C(Cc1cnc(N)s1)NO | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 200.267 | 53.1286 | 0.665 | 5 | 3 | 25 | 83.53 |
O=S1(=O)NCC2(NC2C#N)C=NO1 | N#CC1NC12C=NOS(=O)(=O)NC2 | false | CCC1CC12CCCC(C)(C)CC2 | O=S1(=O)NCC2(C=NO1)CN2 | 202.195 | 41.7672 | -1.92902 | 6 | 2 | 19 | 113.49 |
CC(CC#N)C(=O)N1CCS1(=O)=O | CC(CC#N)C(=O)N1CCS1(=O)=O | true | CCCC(C)C(C)C1CCC1(C)C | O=S1(=O)CCN1 | 202.235 | 44.8938 | -0.29182 | 4 | 0 | 23 | 78.24 |
CC1NS(=O)(=O)C(C)N2CC=CC12 | CC1NS(=O)(=O)C(C)N2CC=CC12 | true | CC1CC(C)(C)C(C)C2CCCC12 | O=S1(=O)CN2CC=CC2CN1 | 202.279 | 50.6135 | -0.1057 | 3 | 1 | 27 | 49.41 |
CCC1CC11CC2=CSC(=O)N2N1 | CCC1CC12Cc1csc(=O)n1N2 | false | CCC1CC12CC1CCC(C)C1C2 | O=c1scc2n1NC1(CC1)C2 | 196.275 | 52.7727 | 1.1781 | 4 | 1 | 25 | 34.03 |
CC1(O)COCC2(CC12)S(O)(=O)=O | CC1(O)COCC2(S(=O)(=O)O)CC12 | false | CC1(C)CCCC2(C(C)(C)C)CC12 | C1CC2CC2CO1 | 208.235 | 43.8294 | -0.5859 | 4 | 2 | 25 | 83.83 |
NC1C(=C)C2=C(SN=N2)C1=CCO | C=C1c2nnsc2C(=CCO)C1N | false | CCCC1C(C)C(C)C2CCCC12 | C=C1CC(=C)c2snnc21 | 195.247 | 51.9812 | 0.2679 | 5 | 2 | 22 | 72.03 |
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