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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O1C=NC2=CN3SN=CC3=C2N=C1 | C1=Nc2cn3sncc3c2N=CO1 | false | C1CCC2CC3CCCC3C2CC1 | C1=Nc2cn3sncc3c2N=CO1 | 192.203 | 50.458 | 1.7456 | 6 | 0 | 17 | 51.25 |
OCC1=C2CCS(=O)(=O)C2CCC1 | O=S1(=O)CCC2=C(CO)CCCC21 | false | CCC1CCCC2C1CCC2(C)C | O=S1(=O)CCC2=CCCCC21 | 202.275 | 50.1546 | 0.6463 | 3 | 1 | 27 | 54.37 |
CCC1OC(=O)CC(=CC)S1(=O)=O | CC=C1CC(=O)OC(CC)S1(=O)=O | false | CCC1CC(C)CC(CC)C1(C)C | C=C1CC(=O)OCS1(=O)=O | 204.247 | 47.4648 | 0.988 | 4 | 0 | 25 | 60.44 |
CC1C2N3C(=CC(Cl)=C3C)C1C2=O | Cc1c(Cl)cc2n1C1C(=O)C2C1C | false | CC1CC2C3C(C)C(C3C)C2C1C | O=C1C2CC1n1cccc12 | 195.649 | 50.128 | 2.30702 | 2 | 0 | 23 | 22 |
CNC(=S)N1CCCCC(CO)=C1 | CNC(=S)N1C=C(CO)CCCC1 | false | CCC1CCCCC(C(C)CC)C1 | C1=CNCCCC1 | 200.307 | 57.3835 | 0.8528 | 2 | 2 | 29 | 35.5 |
O=CCC1=CC=C2NC(=S)N3CC123 | O=CCC1=CC=C2NC(=S)N3CC123 | true | CCCC1CCC2CC(C)C3CC123 | S=C1NC2=CC=CC23CN13 | 192.243 | 52.0177 | 0.3418 | 2 | 1 | 21 | 32.11 |
C=C1CN2CC2CS(=O)(=O)N1C=N | C=C1CN2CC2CS(=O)(=O)N1C=N | true | CCC1C(C)CC2CC2CC1(C)C | C=C1CN2CC2CS(=O)(=O)N1 | 201.251 | 48.9105 | -0.56323 | 4 | 1 | 24 | 64.24 |
CC12CC(N)C(CO1)CNS2(=O)=O | CC12CC(N)C(CNS1(=O)=O)CO2 | false | CC1CC2(C)CCC1CCC2(C)C | O=S1(=O)NCC2CCC1OC2 | 206.267 | 47.3619 | -1.0006 | 4 | 2 | 27 | 81.42 |
C=C1C#CCC2CC2C2=CC=C1S2 | C=C1C#CCC2CC2c2ccc1s2 | false | CC1CCCC2CC2C2CCC1C2 | C=C1C#CCC2CC2c2ccc1s2 | 186.279 | 56.594 | 3.2719 | 1 | 0 | 23 | 0 |
C=NN=C1NC2=C(CC=NOC2)S1 | C=NN=c1[nH]c2c(s1)CC=NOC2 | false | CCCC1CC2CCCCCC2C1 | N=c1[nH]c2c(s1)CC=NOC2 | 196.235 | 50.7667 | 0.651 | 5 | 1 | 21 | 62.1 |
CCC1=CC2=CCC3OC23S1(=O)=O | CCC1=CC2=CCC3OC23S1(=O)=O | true | CCC1CC2CCC3CC23C1(C)C | O=S1(=O)C=CC2=CCC3OC231 | 198.243 | 47.5978 | 1.1339 | 3 | 0 | 23 | 46.67 |
O=CCC1=CCC=CS(=O)(=O)CO1 | O=CCC1=CCC=CS(=O)(=O)CO1 | true | CCCC1CCCCC(C)(C)CC1 | O=S1(=O)C=CCC=COC1 | 202.231 | 47.3928 | 0.7656 | 4 | 0 | 23 | 60.44 |
C=C1N2N3SC=CC3=CC2=NC1=O | C=C1C(=O)N=C2C=C3C=CSN3N12 | false | CC1CC2CC3CCCC3C2C1C | C=C1C(=O)N=C2C=C3C=CSN3N12 | 191.215 | 50.074 | 1.0308 | 4 | 0 | 18 | 35.91 |
CC=C(C)C(C)S(=O)(=O)N(C)C=N | CC=C(C)C(C)S(=O)(=O)N(C)C=N | true | CCC(C)C(C)C(C)(C)C(C)CC | 204.295 | 54.3595 | 1.20977 | 3 | 1 | 29 | 61.23 | |
CC1=C2C(CO1)NNC(=S)N2C=N | CC1=C2C(CO1)NNC(=S)N2C=N | true | CCC1C(C)CCC2CCC(C)C21 | S=C1NNC2COC=C2N1 | 198.251 | 51.9321 | -0.08153 | 4 | 3 | 23 | 60.38 |
CNN(CC1=NOCC1=C)C(N)=S | C=C1CON=C1CN(NC)C(N)=S | false | CCC(CC1CCCC1C)C(C)C | C=C1C=NOC1 | 200.267 | 55.0781 | -0.3912 | 4 | 2 | 25 | 62.88 |
CCC12CC3OC(C1)S(=O)(=O)NC23 | CCC12CC3OC(C1)S(=O)(=O)NC32 | false | CCC12CC3CC(C1)C(C)(C)CC32 | O=S1(=O)NC2C3CC2OC1C3 | 203.263 | 46.4625 | 0.2031 | 3 | 1 | 26 | 55.4 |
CC(C)=C1CC2CN2C2=C1SN=N2 | CC(C)=C1CC2CN2c2nnsc21 | false | CC(C)C1CC2CC2C2CCCC12 | C=C1CC2CN2c2nnsc21 | 193.275 | 53.928 | 1.9238 | 4 | 0 | 24 | 28.79 |
CCC1=CSN2N=CC3CC3N=C12 | CCC1=CSN2N=CC3CC3N=C12 | true | CCC1CCC2CCC3CC3CC12 | C1=CC2=NC3CC3C=NN2S1 | 193.275 | 55.626 | 2.0305 | 4 | 0 | 24 | 27.96 |
NC1=NC2=C(S1)C=C(O2)C1CCN1 | Nc1nc2oc(C3CCN3)cc2s1 | false | CC1CC2CC(C3CCC3)CC2C1 | c1nc2oc(C3CCN3)cc2s1 | 195.247 | 51.6591 | 1.5059 | 5 | 2 | 22 | 64.08 |
CN1C2C(CNS2(=O)=O)C1(C)C=O | CN1C2C(CNS2(=O)=O)C1(C)C=O | true | CCC1(C)C(C)C2C1CCC2(C)C | O=S1(=O)NCC2CNC21 | 204.251 | 46.4325 | -1.2353 | 4 | 1 | 25 | 66.48 |
CC1CNN2C1C=C(C)CNC2=S | CC1=CC2C(C)CNN2C(=S)NC1 | false | CC1CCC(C)C2CCC(C)C2C1 | S=C1NCC=CC2CCNN12 | 197.307 | 57.1514 | 0.6457 | 2 | 2 | 28 | 27.3 |
NC(C1C=CC=C1)C1=C(N)N=NS1 | Nc1nnsc1C(N)C1C=CC=C1 | false | CC1CCCC1C(C)C1CCCC1 | C1=CC(Cc2cnns2)C=C1 | 194.263 | 53.0198 | 0.8623 | 5 | 2 | 23 | 77.82 |
OC1CN2N3C=CC(Cl)=C3C(O)=C12 | Oc1c2n(n3ccc(Cl)c13)CC2O | false | CC1CCC2C3CC(C)C3C(C)C12 | c1cc2cc3n(n2c1)CC3 | 198.609 | 47.0216 | 1.1468 | 4 | 2 | 20 | 49.8 |
NC(=N)C=CC1CC2NC2S1(=O)=O | N=C(N)C=CC1CC2NC2S1(=O)=O | false | CC(C)CCC1CC2CC2C1(C)C | O=S1(=O)CCC2NC21 | 201.251 | 49.0906 | -1.03643 | 4 | 3 | 24 | 105.95 |
CNNC(=O)C(C)N1SC=CC1=N | CNNC(=O)C(C)n1sccc1=N | false | CCCC(C)C(C)C1CCCC1C | N=c1ccs[nH]1 | 200.267 | 50.0771 | -0.15933 | 5 | 3 | 25 | 69.91 |
CCC1OC2=C(C(C)=CS2)C1(C)C | CCC1Oc2scc(C)c2C1(C)C | false | CCC1CC2CCC(C)C2C1(C)C | c1cc2c(s1)OCC2 | 196.315 | 56.789 | 3.50512 | 2 | 0 | 29 | 9.23 |
CCOC1=CC(C)NC2=C1N=CS2 | CCOC1=CC(C)Nc2scnc21 | false | CCCC1CC(C)CC2CCCC12 | C1=Cc2ncsc2NC1 | 196.275 | 54.8017 | 2.3345 | 4 | 1 | 25 | 34.15 |
O=S1(=O)OCC=C(O1)C#CC1CO1 | O=S1(=O)OCC=C(C#CC2CO2)O1 | false | CC1(C)CCCC(CCC2CC2)C1 | O=S1(=O)OCC=C(C#CC2CO2)O1 | 202.187 | 41.5558 | -0.4359 | 5 | 0 | 19 | 65.13 |
CC1=CC(C)=C2N1C=CC(O)=C2Cl | Cc1cc(C)n2ccc(O)c(Cl)c12 | false | CC1CCC2C(C)CC(C)C2C1C | c1ccn2cccc2c1 | 195.649 | 53.5458 | 2.91514 | 2 | 1 | 23 | 24.64 |
CCS(=O)(=O)CC(C#C)C(C)(C)O | C#CC(CS(=O)(=O)CC)C(C)(C)O | false | CCC(CC(C)(C)CC)C(C)(C)C | 204.291 | 52.9486 | 0.4414 | 3 | 1 | 29 | 54.37 | |
CN(CC(=C)C#N)N=C1NSC=N1 | C=C(C#N)CN(C)N=c1ncs[nH]1 | false | CCC(C)CC(C)CC1CCCC1 | N=c1ncs[nH]1 | 195.251 | 49.4107 | 0.29848 | 5 | 1 | 22 | 68.07 |
CC1=C(C(O)C=C)N2SC=NC2=N1 | C=CC(O)c1c(C)nc2ncsn12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cn2scnc2n1 | 195.247 | 50.7578 | 1.31862 | 5 | 1 | 22 | 50.42 |
CNCC1(CC(C)O1)C1=CSN=C1 | CNCC1(c2cnsc2)CC(C)O1 | false | CCCC1(C2CCCC2)CC(C)C1 | c1nscc1C1CCO1 | 198.291 | 52.8827 | 1.3666 | 4 | 1 | 27 | 34.15 |
CC(C)C1=CNS(=O)(=O)CC1C=O | CC(C)C1=CNS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CCC1C(C)C | O=S1(=O)CCC=CN1 | 203.263 | 49.3975 | 0.2744 | 3 | 1 | 26 | 63.24 |
CON=CNC(=S)N1C=CC2CN12 | CON=CNC(=S)N1C=CC2CN21 | false | CCCCCC(C)C1CCC2CC21 | C1=CC2CN2N1 | 198.251 | 52.7077 | -0.1209 | 4 | 1 | 23 | 39.87 |
CC12OCC=CC1N1C2CNC1=S | CC12OCC=CC1N1C(=S)NCC12 | false | CC1CCC2C1C1CCCCC12C | S=C1NCC2C3OCC=CC3N12 | 196.275 | 53.5127 | 0.2724 | 2 | 1 | 25 | 24.5 |
CN=C1SC=CN1C1=CC=C(C)S1 | CN=c1sccn1-c1ccc(C)s1 | false | CCC1CCCC1C1CCC(C)C1 | N=c1sccn1-c1cccs1 | 210.327 | 57.747 | 2.43922 | 4 | 0 | 23 | 17.29 |
CN(C(=S)NO)C1=NOC2(CC2)C1 | CN(C(=S)NO)C1=NOC2(CC2)C1 | true | CCC(C)C(C)C1CCC2(CC2)C1 | C1=NOC2(C1)CC2 | 201.251 | 50.3852 | 0.4483 | 4 | 2 | 24 | 57.09 |
CC1C2=CC(=NS2)C#CCNC1=N | CC1C(=N)NCC#Cc2cc1sn2 | false | CC1CCCCC2CCC(C2)C1C | N=C1Cc2cc(ns2)C#CCN1 | 191.259 | 53.1364 | 1.17857 | 3 | 2 | 22 | 48.77 |
CC(C=CC1=NOC=C1)S(O)(=O)=O | CC(C=Cc1ccon1)S(=O)(=O)O | false | CC(CCC1CCCC1)C(C)(C)C | c1cnoc1 | 203.219 | 46.5476 | 0.9641 | 4 | 1 | 22 | 80.4 |
O=S1(=O)C=COC2COCC=CC12 | O=S1(=O)C=COC2COCC=CC21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)C=COC2COCC=CC21 | 202.231 | 46.6798 | 0.2262 | 4 | 0 | 23 | 52.6 |
CCC(C)(CC)NN(C)S(C)(=O)=O | CCC(C)(CC)NN(C)S(C)(=O)=O | true | CCC(C)(CC)CC(C)C(C)(C)C | 208.327 | 54.7295 | 0.9611 | 3 | 1 | 33 | 49.41 | |
NC1COC(C2NC12)C1=NC=CS1 | NC1COC(c2nccs2)C2NC12 | false | CC1CCC(C2CCCC2)C2CC12 | c1csc(C2OCCC3NC32)n1 | 197.263 | 49.4941 | -0.1179 | 5 | 2 | 24 | 70.08 |
CCC1CC2(C)NC(=S)NC(=N)C12 | CCC1CC2(C)NC(=S)NC(=N)C12 | true | CCC1CC2(C)CC(C)CC(C)C12 | N=C1NC(=S)NC2CCC12 | 197.307 | 56.8891 | 1.24617 | 2 | 3 | 28 | 47.91 |
NCC(O)CC=C1OC=NS1(=O)=O | NCC(O)CC=C1OC=NS1(=O)=O | true | CCC(C)CCC1CCCC1(C)C | C=C1OC=NS1(=O)=O | 206.223 | 46.258 | -1.0742 | 5 | 2 | 23 | 101.98 |
CC#CC1=C(NSC1=O)C(C)(C)C | CC#Cc1c(C(C)(C)C)[nH]sc1=O | false | CCCC1C(C)CCC1C(C)(C)C | O=c1cc[nH]s1 | 195.287 | 56.1917 | 2.1053 | 2 | 1 | 26 | 32.86 |
CCC1=NOCC(C)CS(=O)(=O)O1 | CCC1=NOCC(C)CS(=O)(=O)O1 | true | CCC1CCCC(C)CC(C)(C)C1 | O=S1(=O)CCCON=CO1 | 207.251 | 47.7138 | 0.7226 | 5 | 0 | 26 | 64.96 |
NC1CC1CC1CCN(O)C(=S)N1 | NC1CC1CC1CCN(O)C(=S)N1 | true | CC1CCC(CC2CC2C)CC1C | S=C1NCCC(CC2CC2)N1 | 201.295 | 53.3306 | 0.0617 | 3 | 3 | 28 | 61.52 |
CCC1CCOC1(C)C1=NC=NS1 | CCC1CCOC1(C)c1ncns1 | false | CCC1CCCC1(C)C1CCCC1 | c1nsc(C2CCCO2)n1 | 198.291 | 51.611 | 2.1998 | 4 | 0 | 27 | 35.01 |
CC(C#N)C1(C)NC(=S)NC1(C)C | CC(C#N)C1(C)NC(=S)NC1(C)C | true | CCC(C)C1(C)CC(C)CC1(C)C | S=C1NCCN1 | 197.307 | 56.1304 | 1.16108 | 2 | 2 | 28 | 47.85 |
CC1NC(=S)NC=CC11NCC1N | CC1NC(=S)NC=CC12NCC2N | false | CC1CCCC2(CCC2C)C(C)C1 | S=C1NC=CC2(CCN2)CN1 | 198.295 | 56.1805 | -0.9644 | 3 | 4 | 27 | 62.11 |
ON1C=C(O)C2=C(CC=C)SC=C12 | C=CCc1scc2c1c(O)cn2O | false | CCCC1CCC2C(C)CC(C)C12 | c1cc2cscc2[nH]1 | 195.243 | 52.5653 | 2.3742 | 4 | 2 | 22 | 45.39 |
CC1COC2=C1C1NC(C2)S1(=O)=O | CC1COC2=C1C1NC(C2)S1(=O)=O | true | CC1CCC2CC3CC(C12)C3(C)C | O=S1(=O)C2CC3=C(CCO3)C1N2 | 201.247 | 46.3905 | -0.0193 | 4 | 1 | 24 | 55.4 |
OC1=C(Cl)C(=CC2=C1OC=N2)C#C | C#Cc1cc2ncoc2c(O)c1Cl | false | CCC1CC2CCCC2C(C)C1C | c1ccc2ocnc2c1 | 193.589 | 48.6188 | 2.1681 | 3 | 1 | 17 | 46.26 |
CNC(=O)C(=C)NC1=NNC=C1Cl | C=C(Nc1n[nH]cc1Cl)C(=O)NC | false | CCC(C)C(C)CC1CCCC1C | c1cn[nH]c1 | 200.629 | 50.4271 | 0.7347 | 3 | 3 | 22 | 69.81 |
CN1C2C(C)(C)CC2(NC1=S)C#N | CN1C(=S)NC2(C#N)CC(C)(C)C12 | false | CCC12CC(C)C(C)C1C(C)(C)C2 | S=C1NC2CCC2N1 | 195.291 | 54.0267 | 0.86718 | 2 | 1 | 26 | 39.06 |
CC1=C(NC=CC#N)N=C(S1)C#C | C#Cc1nc(NC=CC#N)c(C)s1 | false | CCCCCC1CC(CC)CC1C | c1cscn1 | 189.243 | 53.1617 | 1.882 | 4 | 1 | 20 | 48.71 |
COC1=C(SN=C1)C=NNCC=C | C=CCNN=Cc1sncc1OC | false | CCCCCCC1CCCC1CC | c1cnsc1 | 197.263 | 54.4597 | 1.2612 | 5 | 1 | 24 | 46.51 |
OC1=C2NC(=C1Cl)C13OC1CCC23 | Oc1c2[nH]c(c1Cl)C13OC1CCC23 | false | CC1C(C)C2CC1C1CCC3CC321 | c1cc2[nH]c1C1CCC3OC231 | 197.621 | 45.9935 | 1.8588 | 2 | 2 | 21 | 48.55 |
CC1=C2ON=C(C(O)CO)C2=NS1 | Cc1snc2c(C(O)CO)noc12 | false | CCC(C)C1CCC2C(C)CCC12 | c1noc2csnc12 | 200.219 | 46.4636 | 0.61842 | 6 | 2 | 21 | 79.38 |
CCN1C(SC2=C1C=CO2)=NNC | CCn1c(=NNC)sc2occc21 | false | CCCC1CC2CCCC2C1CC | N=c1[nH]c2ccoc2s1 | 197.263 | 52.3777 | 1.3508 | 5 | 1 | 24 | 42.46 |
OCC1(O)CON=C2C=CSN2C1 | OCC1(O)CON=C2C=CSN2C1 | true | CCC1(C)CCCC2CCCC2C1 | C1=CC2=NOCCCN2S1 | 202.235 | 48.8596 | -0.469 | 6 | 2 | 23 | 65.29 |
CC(=O)S(=O)(=O)C1CC(O)C2OC12 | CC(=O)S(=O)(=O)C1CC(O)C2OC21 | false | CC1CC(C(C)(C)C(C)C)C2CC12 | C1CC2OC2C1 | 206.219 | 42.6736 | -1.1517 | 5 | 1 | 23 | 83.97 |
CC(OCC(O)C=C)C1=CC=CS1 | C=CC(O)COC(C)c1cccs1 | false | CCC(C)CCC(C)C1CCCC1 | c1ccsc1 | 198.287 | 54.8898 | 2.3726 | 3 | 1 | 27 | 29.46 |
CC12CC=CN1C(=S)NC1(CC1)C2 | CC12CC=CN1C(=S)NC1(CC1)C2 | true | CC1CC2(CC2)CC2(C)CCCC12 | S=C1NC2(CC2)CC2CC=CN12 | 194.303 | 56.3167 | 1.7753 | 1 | 1 | 27 | 15.27 |
CN=C1NN=C(S1)C1(C)NC1CO | CN=c1[nH]nc(C2(C)NC2CO)s1 | false | CCC1CCC(C2(C)CC2CC)C1 | N=c1[nH]nc(C2CN2)s1 | 200.267 | 49.3132 | -0.819 | 5 | 3 | 25 | 83.21 |
O=CC=C(COC1=NSC=C1)C#N | N#CC(=CC=O)COc1ccsn1 | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 194.215 | 47.369 | 1.17078 | 5 | 0 | 19 | 62.98 |
CC1=C2SC(=N1)C(O)COCC#C2 | Cc1nc2sc1C#CCOCC2O | false | CC1CC2CC1CCCCCC2C | C1#Cc2cnc(s2)CCOC1 | 195.243 | 49.5078 | 0.86662 | 4 | 1 | 22 | 42.35 |
CN(C)C1=NC2=C(O1)SC=C2C=C | C=Cc1csc2oc(N(C)C)nc12 | false | CCC1CCC2CC(C(C)C)CC12 | c1nc2ccsc2o1 | 194.259 | 56.304 | 2.5983 | 4 | 0 | 23 | 29.27 |
CN1C(=S)NC(=C)CN=C1OC=O | C=C1CN=C(OC=O)N(C)C(=S)N1 | false | CCCC1CCC(C)CC(C)C1C | C=C1CN=CNC(=S)N1 | 199.235 | 52.0877 | -0.151 | 4 | 1 | 22 | 53.93 |
OC1C2C=C(C#N)C1C(=C)S2(=O)=O | C=C1C2C(C#N)=CC(C2O)S1(=O)=O | false | CCC1CC2C(C)C1C(C)C2(C)C | C=C1C2C=CC(C2)S1(=O)=O | 197.215 | 45.0406 | -0.26222 | 4 | 1 | 20 | 78.16 |
NCC1CN1S(=O)(=O)C(=C)N=CN | C=C(N=CN)S(=O)(=O)N1CC1CN | false | CCCC(C)C(C)(C)C1CC1CC | C1CN1 | 204.255 | 50.2876 | -1.5827 | 4 | 2 | 25 | 101.55 |
CNCC1=CC2=C(NC(=O)S2)N=N1 | CNCc1cc2sc(=O)[nH]c2nn1 | false | CCCC1CCC2CC(C)CC2C1 | O=c1[nH]c2nnccc2s1 | 196.235 | 50.7994 | 0.099 | 5 | 2 | 21 | 70.67 |
NC1=CC2=C(COC3CC3C2=O)S1 | Nc1cc2c(s1)COC1CC1C2=O | false | CC1CC2CCC3CC3C(C)C2C1 | O=C1c2ccsc2COC2CC12 | 195.243 | 49.7459 | 1.4317 | 4 | 1 | 22 | 52.32 |
CC=C(C)C(=N)N(O)C1=CSC=C1 | CC=C(C)C(=N)N(O)c1ccsc1 | false | CCC(C)C(C)C(C)C1CCCC1 | c1ccsc1 | 196.275 | 55.7422 | 2.88717 | 3 | 2 | 25 | 47.32 |
C=CC1C=CN(C=N1)C(=S)NC=O | C=CC1C=CN(C(=S)NC=O)C=N1 | false | CCCC(C)C1CCC(CC)CC1 | C1=CNC=NC1 | 195.247 | 55.2537 | 0.4295 | 3 | 1 | 22 | 44.7 |
CC1OC(CN)C=CC2=NSC=C12 | CC1OC(CN)C=Cc2nscc21 | false | CCC1CCC2CCCC2C(C)C1 | C1=Cc2nscc2COC1 | 196.275 | 53.4904 | 1.5748 | 4 | 1 | 25 | 48.14 |
O=S1(=O)CNN=CN(CCC#C)O1 | C#CCCN1C=NNCS(=O)(=O)O1 | false | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)CNN=CNO1 | 203.223 | 46.6555 | -0.9229 | 6 | 1 | 22 | 71 |
CCNC(=O)C1=C(C=C)C(N)=CS1 | C=Cc1c(N)csc1C(=O)NCC | false | CCCC(C)C1CCC(C)C1CC | c1ccsc1 | 196.275 | 56.8296 | 1.723 | 3 | 2 | 25 | 55.12 |
ClC1=CN=NN=C1CCC1CCO1 | Clc1cnnnc1CCC1CCO1 | false | CC1CCCCC1CCC1CCC1 | c1cc(CCC2CCO2)nnn1 | 199.641 | 47.515 | 1.2465 | 4 | 0 | 23 | 47.9 |
CCC(N1OC(=O)SC1=O)C(C)=C | C=C(C)C(CC)n1oc(=O)sc1=O | false | CCC(C(C)C)C1CC(C)CC1C | O=c1[nH]oc(=O)s1 | 201.247 | 51.257 | 1.3902 | 5 | 0 | 24 | 52.21 |
NC(CS(O)(=O)=O)C(CO)C(N)=N | N=C(N)C(CO)C(N)CS(=O)(=O)O | false | CCC(C(C)C)C(C)CC(C)(C)C | 211.243 | 46.8809 | -2.25403 | 5 | 5 | 26 | 150.49 | |
COCC1(O)C2CN2C(=S)NC1=C | C=C1NC(=S)N2CC2C1(O)COC | false | CCCC1(C)C(C)CC(C)C2CC21 | C=C1CC2CN2C(=S)N1 | 200.263 | 52.1935 | -0.5501 | 3 | 2 | 25 | 44.5 |
CC=C1CC(O)C2CNC(=S)N2C1 | CC=C1CC(O)C2CNC(=S)N2C1 | true | CCC1CC(C)C2CCC(C)C2C1 | C=C1CCC2CNC(=S)N2C1 | 198.291 | 55.4755 | 0.256 | 2 | 2 | 27 | 35.5 |
CC1CC(O)C2CNS(=O)(=O)C1N2 | CC1CC(O)C2CNS(=O)(=O)C1N2 | true | CC1CC(C)C2CC1CCC2(C)C | O=S1(=O)NCC2CCCC1N2 | 206.267 | 47.422 | -1.3956 | 4 | 3 | 27 | 78.43 |
CCNC1CN(C)N(C=N)S1(=O)=O | CCNC1CN(C)N(C=N)S1(=O)=O | true | CCCC1CC(C)C(CC)C1(C)C | O=S1(=O)CCNN1 | 206.271 | 49.6372 | -0.97873 | 5 | 2 | 27 | 76.5 |
CC1C(O)C1N(C)CC1=NN=CS1 | CC1C(O)C1N(C)Cc1nncs1 | false | CC(CC1CCCC1)C1C(C)C1C | c1nnc(CNC2CC2)s1 | 199.279 | 50.3348 | 0.3491 | 5 | 1 | 26 | 49.25 |
NC1=NC(OC2CC2)=C(Cl)C=C1O | Nc1nc(OC2CC2)c(Cl)cc1O | false | CC1CC(C)C(CC2CC2)CC1C | c1ccc(OC2CC2)nc1 | 200.625 | 48.9742 | 1.564 | 4 | 2 | 22 | 68.37 |
CC1=C2OCC(CO)N=C2N(O)S1 | CC1=C2OCC(CO)N=C2N(O)S1 | true | CCC1CCC2C(C)CC(C)C2C1 | C1=C2OCCN=C2NS1 | 202.235 | 48.1773 | 0.3605 | 6 | 2 | 23 | 65.29 |
CN(C(=N)CC#C)C(=S)N1CCC1 | C#CCC(=N)N(C)C(=S)N1CCC1 | false | CCCC(C)C(C)C(C)C1CCC1 | C1CNC1 | 195.291 | 57.7277 | 0.90937 | 2 | 1 | 26 | 30.33 |
CC1=C(CNCC=O)C(=CS1)C#C | C#Cc1csc(C)c1CNCC=O | false | CCCCCC1C(C)CCC1CC | c1ccsc1 | 193.271 | 54.7617 | 1.32632 | 3 | 1 | 24 | 29.1 |
CC12CC1CCCC(=C)NS2(=O)=O | C=C1CCCC2CC2(C)S(=O)(=O)N1 | false | CC1CCCC2CC2(C)C(C)(C)C1 | C=C1CCCC2CC2S(=O)(=O)N1 | 201.291 | 51.5585 | 1.382 | 2 | 1 | 28 | 46.17 |
NCC1CC2CC3=C(N=NS3)C2C1 | NCC1CC2Cc3snnc3C2C1 | false | CCC1CC2CC3CCCC3C2C1 | C1CC2Cc3snnc3C2C1 | 195.291 | 51.6224 | 1.1627 | 4 | 1 | 26 | 51.8 |
CC1C=CC2OS(=O)(=O)C12CC#C | C#CCC12C(C)C=CC1OS2(=O)=O | false | CCCC12C(C)CCC1CC2(C)C | O=S1(=O)OC2C=CCC21 | 198.243 | 48.2778 | 0.683 | 3 | 0 | 23 | 43.37 |
CC#CC1=CSN(OC(N)=N)C1=O | CC#Cc1csn(OC(=N)N)c1=O | false | CCCC1CCC(CC(C)C)C1C | O=c1ccs[nH]1 | 197.219 | 49.6251 | -0.39673 | 5 | 2 | 20 | 81.1 |
NCC1NC2=CC(=O)SN2C2CC12 | NCC1Nc2cc(=O)sn2C2CC12 | false | CCC1CC2CC(C)CC2C2CC12 | O=c1cc2n(s1)C1CC1CN2 | 197.263 | 52.1881 | 0.2236 | 5 | 2 | 24 | 60.05 |
CC=CCCC1=NNS(=O)(=O)CC1 | CC=CCCC1=NNS(=O)(=O)CC1 | true | CCCCCC1CCC(C)(C)CC1 | O=S1(=O)CCC=NN1 | 202.279 | 53.0225 | 1.0218 | 3 | 1 | 27 | 58.53 |
CCC(C)N1C(=N)SC(NC)=C1N | CCC(C)n1c(N)c(NC)sc1=N | false | CCC(C)C1C(C)CC(CC)C1C | N=c1[nH]ccs1 | 200.311 | 57.1248 | 1.62397 | 5 | 3 | 29 | 66.83 |
CNC(=S)NC1CC(C=C)C=C1C | C=CC1C=C(C)C(NC(=S)NC)C1 | false | CCC(C)CC1CC(CC)CC1C | C1=CCCC1 | 196.319 | 60.6424 | 1.6011 | 1 | 2 | 29 | 24.06 |
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