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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=O)N(C=CC=O)C1=NSC=C1 | NC(=O)N(C=CC=O)c1ccsn1 | false | CCCCC(C(C)C)C1CCCC1 | c1cnsc1 | 197.219 | 49.3804 | 0.7408 | 4 | 1 | 20 | 76.29 |
CC1CC(=NN)N(C)C1S(N)(=O)=O | CC1CC(=NN)N(C)C1S(N)(=O)=O | true | CCC1CC(C)C(C(C)(C)C)C1C | N=C1CCCN1 | 206.271 | 50.0616 | -1.1552 | 4 | 2 | 27 | 101.78 |
CC1OC2C(C)C3=C(SC=C3)C12O | CC1c2ccsc2C2(O)C(C)OC12 | false | CC1C2CCCC2C2(C)C(C)CC12 | c1cc2c(s1)C1COC1C2 | 196.271 | 50.9658 | 1.8401 | 3 | 1 | 25 | 29.46 |
CC1=C(CN)SN=C1CONC=N | Cc1c(CONC=N)nsc1CN | false | CCCCCC1CCC(CC)C1C | c1cnsc1 | 200.267 | 51.4508 | 0.53849 | 5 | 3 | 25 | 84.02 |
OCCNN1C=CC(Cl)=C1CC#C | C#CCc1c(Cl)ccn1NCCO | false | CCCCC1CCC(C)C1CCC | c1cc[nH]c1 | 198.653 | 53.2925 | 0.853 | 3 | 2 | 24 | 37.19 |
CC1(NN=COS1(=O)=O)C(=C)CO | C=C(CO)C1(C)NN=COS1(=O)=O | false | CCC(C)C1(C)CCCCC1(C)C | O=S1(=O)CNN=CO1 | 206.223 | 46.2633 | -0.856 | 6 | 2 | 23 | 87.99 |
CC(NN=C1SC=CS1)C(=C)CN | C=C(CN)C(C)NN=c1sccs1 | false | CCC(C)C(C)CCC1CCCC1 | N=c1sccs1 | 215.347 | 58.5511 | 1.1183 | 5 | 2 | 26 | 50.41 |
OC1CNC2C(NC3=NSC=C3)C12 | OC1CNC2C(Nc3ccsn3)C12 | false | CC1CCC2C(CC3CCCC3)C12 | c1cc(NC2C3CCNC32)ns1 | 197.263 | 50.8122 | -0.1139 | 5 | 3 | 24 | 57.18 |
CC1NCC(O)CS(=O)(=O)C1=NO | CC1NCC(O)CS(=O)(=O)C1=NO | true | CCC1C(C)CCC(C)CC1(C)C | N=C1CNCCCS1(=O)=O | 208.239 | 46.4798 | -1.4585 | 6 | 3 | 25 | 98.99 |
NC=C1C=C(CO)N(C(N)=S)C1=N | N=C1C(=CN)C=C(CO)N1C(N)=S | false | CCC1CC(CC)C(C(C)C)C1C | C=C1C=CNC1=N | 198.251 | 53.7903 | -0.75833 | 4 | 4 | 23 | 99.36 |
O=CNC1=CNSC1=NNC1CC1 | O=CNc1c[nH]sc1=NNC1CC1 | false | CCCC1CCCC1CCC1CC1 | c1cc(=NNC2CC2)s[nH]1 | 198.251 | 50.0771 | 0.2122 | 4 | 3 | 23 | 69.28 |
N=CN(CCC1CN1)C1=CC=NS1 | N=CN(CCC1CN1)c1ccns1 | false | CCC(CCC1CC1)C1CCCC1 | c1cc(NCCC2CN2)sn1 | 196.279 | 54.6514 | 0.91847 | 4 | 2 | 25 | 61.92 |
CC(=N)N1SC(O)=C2CC(=N)N=C12 | CC(=N)N1SC(O)=C2CC(=N)N=C21 | false | CC1CC2C(C)CC(C(C)C)C2C1 | N=C1CC2=CSNC2=N1 | 196.235 | 52.2642 | 1.49644 | 4 | 3 | 21 | 83.53 |
CCC=C1CC(C)C2CC2S1(=O)=O | CCC=C1CC(C)C2CC2S1(=O)=O | true | CCCC1CC(C)C2CC2C1(C)C | C=C1CCC2CC2S1(=O)=O | 200.303 | 52.9698 | 2.1234 | 2 | 0 | 29 | 34.14 |
NC(=S)N1C2CC22CCCC2C1=O | NC(=S)N1C(=O)C2CCCC23CC13 | false | CC(C)C1C(C)C2CCCC23CC13 | O=C1NC2CC23CCCC13 | 196.275 | 51.8104 | 0.631 | 2 | 1 | 25 | 46.33 |
O=C1ON2SC1=NOCC=CC=C2 | O=C1ON2C=CC=CCON=C1S2 | false | CC1CC2CCCCCCCC1C2 | O=C1ON2C=CC=CCON=C1S2 | 198.203 | 47.189 | 0.822 | 6 | 0 | 19 | 51.13 |
CC1=NN=C(S1)C1CC=CC=C1C | CC1=CC=CCC1c1nnc(C)s1 | false | CC1CCC(C2CCCCC2C)C1 | C1=CCC(c2nncs2)C=C1 | 192.287 | 54.901 | 2.83632 | 3 | 0 | 25 | 25.78 |
CONC(=S)N(C)NC(C=C)C#N | C=CC(C#N)NN(C)C(=S)NOC | false | CCCC(C)C(C)CC(CC)CC | 200.267 | 53.2394 | -0.06312 | 4 | 2 | 25 | 60.32 | |
COC1=CN2N(C)S(=O)(=O)CC2=N1 | COc1cn2c(n1)CS(=O)(=O)N2C | false | CCC1CC2CC(C)(C)C(C)C2C1 | O=S1(=O)Cc2nccn2N1 | 203.223 | 45.5438 | -0.6971 | 5 | 0 | 22 | 64.43 |
O=C1NC2=C(S1)N=C(CC#N)C2=O | N#CCC1=Nc2sc(=O)[nH]c2C1=O | false | CCCC1CC2CC(C)CC2C1C | O=C1C=Nc2sc(=O)[nH]c21 | 193.187 | 46.5952 | 0.61888 | 5 | 1 | 16 | 86.08 |
NC1CC1NC(=S)N(O)C(=O)C#C | C#CC(=O)N(O)C(=S)NC1CC1N | false | CCC(C)C(C)C(C)CC1CC1C | C1CC1 | 199.235 | 49.5796 | -1.1885 | 4 | 3 | 22 | 78.59 |
O=C1SNC(=C1)C1CNC=NNC1 | O=c1cc(C2CNC=NNC2)[nH]s1 | false | CC1CCC(C2CCCCCC2)C1 | O=c1cc(C2CNC=NNC2)[nH]s1 | 198.251 | 52.1781 | -0.3439 | 5 | 3 | 23 | 69.28 |
CC1=NC=C(S1)C(NCC=O)C=C | C=CC(NCC=O)c1cnc(C)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1cscn1 | 196.275 | 53.8557 | 1.46712 | 4 | 1 | 25 | 41.99 |
CC1(CCO)CNNS(=O)(=O)NC1 | CC1(CCO)CNNS(=O)(=O)NC1 | true | CCCC1(C)CCCC(C)(C)CC1 | O=S1(=O)NCCCNN1 | 209.271 | 47.8707 | -1.6827 | 4 | 4 | 28 | 90.46 |
CCN(C)C(C(=O)OC)S(N)(=O)=O | CCN(C)C(C(=O)OC)S(N)(=O)=O | true | CCC(C)C(C(C)CC)C(C)(C)C | 210.255 | 47.2152 | -1.2743 | 5 | 1 | 27 | 89.7 | |
NC1=C2C3CC=CC(=N)N3C2=CS1 | N=C1C=CCC2c3c(csc3N)N12 | false | CC1CCCC2C1C1CCC(C)C21 | N=C1C=CCC2c3cscc3N12 | 191.259 | 55.4351 | 2.12857 | 3 | 2 | 22 | 53.11 |
NCC1OC=C(O1)C1=CC(O)=CS1 | NCC1OC=C(c2cc(O)cs2)O1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=C(c2cccs2)OCO1 | 199.231 | 48.9732 | 1.0837 | 5 | 2 | 22 | 64.71 |
COC1=CC=C(Cl)C(OC)=C1C#C | C#Cc1c(OC)ccc(Cl)c1OC | false | CCC1CCC(C)C(CC)C1CC | c1ccccc1 | 196.633 | 52.491 | 2.3385 | 2 | 0 | 22 | 18.46 |
COCC#CC1NC(=S)N(C)C=C1 | COCC#CC1C=CN(C)C(=S)N1 | false | CCCCCC1CCC(C)C(C)C1 | S=C1NC=CCN1 | 196.275 | 56.0767 | 0.3384 | 2 | 1 | 25 | 24.5 |
CN1NCCCN(N=CCO)C1=S | CN1NCCCN(N=CCO)C1=S | true | CCCCC1CCCCC(C)C1C | S=C1NCCCNN1 | 202.283 | 55.2645 | -0.6085 | 4 | 2 | 27 | 51.1 |
OCC=CCOCCC1=NC=CS1 | OCC=CCOCCc1nccs1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 199.275 | 52.8628 | 1.2507 | 4 | 1 | 26 | 42.35 |
CC1NC1C1CC(N)C2=C1C=NS2 | CC1NC1C1CC(N)c2sncc21 | false | CC1CC(C2CC2C)C2CCCC12 | c1nsc2c1C(C1CN1)CC2 | 195.291 | 52.7861 | 0.9905 | 4 | 2 | 26 | 60.85 |
CN=CN=CNC1C(C)NS1(=O)=O | CN=CN=CNC1C(C)NS1(=O)=O | true | CCCCCCC1C(C)CC1(C)C | O=S1(=O)CCN1 | 204.255 | 51.3492 | -1.09 | 3 | 2 | 25 | 82.92 |
CNC(=S)N1CC1C1CC(C)C1O | CNC(=S)N1CC1C1CC(C)C1O | true | CCC(C)C1CC1C1CC(C)C1C | C1CC(C2CN2)C1 | 200.307 | 55.4295 | 0.1918 | 2 | 2 | 29 | 35.27 |
OC1CC2C(C1)N2C1=NNC(=O)S1 | O=c1[nH]nc(N2C3CC(O)CC32)s1 | false | CC1CCC(C2C3CC(C)CC32)C1 | O=c1[nH]nc(N2C3CCCC32)s1 | 199.235 | 48.0305 | -0.4567 | 5 | 2 | 22 | 68.99 |
NNC(=S)N1CC(O)C2(CN12)C=C | C=CC12CN1N(C(=S)NN)CC2O | false | CCC(C)C1CC(C)C2(CC)CC12 | C1CC2CN2N1 | 200.267 | 52.2679 | -1.4335 | 4 | 3 | 25 | 64.53 |
CCCC(=C)C1=CSC(C#C)=C1C | C#Cc1scc(C(=C)CCC)c1C | false | CCCC(C)C1CCC(CC)C1C | c1ccsc1 | 190.311 | 60.933 | 3.85112 | 1 | 0 | 27 | 0 |
NCC1=CSC(NC(C=C)C=C)=C1 | C=CC(C=C)Nc1cc(CN)cs1 | false | CCC(CC)CC1CCC(CC)C1 | c1ccsc1 | 194.303 | 60.0151 | 2.3593 | 3 | 2 | 27 | 38.05 |
CNCC(C)(C)S(=O)(=O)NN1CC1 | CNCC(C)(C)S(=O)(=O)NN1CC1 | true | CCCC(C)(C)C(C)(C)CC1CC1 | C1CN1 | 207.299 | 51.6342 | -0.8656 | 4 | 2 | 30 | 61.21 |
ClC1=CN2CCCN=C2C(=O)N=C1 | O=C1N=CC(Cl)=CN2CCCN=C12 | false | CC1CCC(C)C2CCCCC2C1 | O=C1N=CC=CN2CCCN=C12 | 197.625 | 51.06 | 0.7818 | 3 | 0 | 21 | 45.03 |
NC1(CC2=CSC=C2)CNC1CO | NC1(Cc2ccsc2)CNC1CO | false | CCC1CCC1(C)CC1CCCC1 | c1cc(CC2CNC2)cs1 | 198.291 | 53.8179 | -0.0478 | 4 | 3 | 27 | 58.28 |
CCOC(C)OC1=C(Cl)C=C(N)O1 | CCOC(C)Oc1oc(N)cc1Cl | false | CCCC(C)CC1CC(C)CC1C | c1ccoc1 | 205.641 | 49.8464 | 2.2765 | 4 | 1 | 25 | 57.62 |
CC1C(=C)OC=C1NC(=S)NC=O | C=C1OC=C(NC(=S)NC=O)C1C | false | CCCC(C)CC1CCC(C)C1C | C=C1CC=CO1 | 198.247 | 52.4054 | 0.6283 | 3 | 2 | 23 | 50.36 |
COC12CC=CC1(C)S(=O)(=O)CO2 | COC12CC=CC1(C)S(=O)(=O)CO2 | true | CCC12CCCC1(C)C(C)(C)CC2 | O=S1(=O)COC2CC=CC21 | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 52.6 |
OC1CC1C12NC1CC(=O)S2(=O)=O | O=C1CC2NC2(C2CC2O)S1(=O)=O | false | CC1CC1C12CC1CC(C)C2(C)C | O=C1CC2NC2(C2CC2)S1(=O)=O | 203.219 | 42.3123 | -1.6196 | 5 | 2 | 22 | 93.38 |
CCNC(C)CC1=NC(N)=C(O)S1 | CCNC(C)Cc1nc(N)c(O)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | c1cscn1 | 201.295 | 55.0339 | 0.9714 | 5 | 3 | 28 | 71.17 |
NN1C(=O)C2CC(=C)C=CN2C1=S | C=C1C=CN2C(=S)N(N)C(=O)C2C1 | false | CC1CCC2C(C)C(C)C(C)C2C1 | C=C1C=CN2C(=S)NC(=O)C2C1 | 195.247 | 52.1554 | 0.1314 | 3 | 1 | 22 | 49.57 |
COCC(O)C1C2CN(C)C(=S)N12 | COCC(O)C1C2CN(C)C(=S)N21 | false | CCCC(C)C1C2CC(C)C(C)C21 | S=C1NCC2CN12 | 202.279 | 52.5258 | -0.7232 | 3 | 1 | 27 | 35.71 |
C#CC1NC2=C(OCC#N)SC=C12 | C#CC1Nc2c1csc2OCC#N | false | CCCCC1CCC2C(CC)CC12 | c1scc2c1CN2 | 190.227 | 50.6237 | 1.75028 | 4 | 1 | 19 | 45.05 |
ClC1=CNC=C1C1=CC2OC2CC1 | Clc1c[nH]cc1C1=CC2OC2CC1 | false | CC1CCCC1C1CCC2CC2C1 | C1=C(c2cc[nH]c2)CCC2OC12 | 195.649 | 51.6747 | 2.6127 | 1 | 1 | 23 | 28.32 |
CC1CN(N)S(=O)(=O)C=C1N1CC1 | CC1CN(N)S(=O)(=O)C=C1N1CC1 | true | CC1CC(C)C(C)(C)CC1C1CC1 | O=S1(=O)C=C(N2CC2)CCN1 | 203.267 | 48.6332 | -0.7014 | 4 | 1 | 26 | 66.41 |
CC(C#C)C1NC(=S)NOCC1=C | C#CC(C)C1NC(=S)NOCC1=C | false | CCC(C)C1CC(C)CCCC1C | C=C1CNC(=S)NOC1 | 196.275 | 55.7464 | 0.5898 | 2 | 2 | 25 | 33.29 |
CNCCOC(=O)CS(=O)(=O)NC | CNCCOC(=O)CS(=O)(=O)NC | true | CCCCCC(C)CC(C)(C)CC | 210.255 | 47.7322 | -1.7018 | 5 | 2 | 27 | 84.5 | |
NC(C(=C)CO)C1=CC(Cl)=C(N)S1 | C=C(CO)C(N)c1cc(Cl)c(N)s1 | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1ccsc1 | 218.709 | 56.8956 | 1.532 | 4 | 3 | 24 | 72.27 |
CCC1=CN=NC(=O)C(NC)=C1Cl | CCc1cnnc(=O)c(NC)c1Cl | false | CCC1CCCC(C)C(CC)C1C | O=c1ccccnn1 | 199.641 | 52.2367 | 1.0943 | 4 | 1 | 23 | 54.88 |
CCOC1(CC=O)OCCS1(=O)=O | CCOC1(CC=O)OCCS1(=O)=O | true | CCCC1(CCC)CCCC1(C)C | O=S1(=O)CCOC1 | 208.235 | 44.7768 | -0.2893 | 5 | 0 | 25 | 69.67 |
O=S1(=O)CCC11NC2C3CC2C1C3 | O=S1(=O)CCC12NC1C3CC1C2C3 | false | CC1(C)CCC12CC1C3CC1C2C3 | O=S1(=O)CCC12NC1C3CC1C2C3 | 199.275 | 47.7625 | 0.129 | 3 | 1 | 26 | 46.17 |
CC=CCC(C)N(N)S(=O)(=O)NO | CC=CCC(C)N(N)S(=O)(=O)NO | true | CCCCC(C)C(C)C(C)(C)CC | 209.271 | 48.7614 | -0.2596 | 4 | 3 | 28 | 95.66 | |
CC(C)C1=CS(=O)(=O)N=C1N(C)O | CC(C)C1=CS(=O)(=O)N=C1N(C)O | true | CC(C)C1CC(C)(C)CC1C(C)C | O=S1(=O)C=CC=N1 | 204.251 | 48.8253 | 0.5892 | 4 | 1 | 25 | 69.97 |
CS(=O)(=O)CC(=NN=C)C(=C)C#N | C=NN=C(CS(C)(=O)=O)C(=C)C#N | false | CCCC(CC(C)(C)C)C(C)CC | 199.235 | 51.4478 | 0.16738 | 5 | 0 | 22 | 82.65 | |
CCC(=C)N1CCNN=CNC1=S | C=C(CC)N1CCNN=CNC1=S | false | CCC(C)C1CCCCCCC1C | S=C1NC=NNCCN1 | 198.295 | 58.3654 | 0.6331 | 3 | 2 | 27 | 39.66 |
CC1=C(N(O)N=N1)S(=O)(=O)C1CC1 | Cc1nnn(O)c1S(=O)(=O)C1CC1 | false | CC1CCC(C)C1C(C)(C)C1CC1 | O=S(=O)(c1cnn[nH]1)C1CC1 | 203.223 | 42.1513 | -0.24008 | 6 | 1 | 22 | 85.08 |
NS(=O)(=O)CC(=C)C=CC=CC=C | C=CC=CC=CC(=C)CS(N)(=O)=O | false | CCCCCCC(C)CC(C)(C)C | 199.275 | 55.5912 | 1.1295 | 2 | 1 | 26 | 60.16 | |
C=CCN=C1C=NSN1C(=O)C#C | C#CC(=O)n1sncc1=NCC=C | false | CCCCC1CCCC1C(C)CC | N=c1cns[nH]1 | 193.231 | 50.1905 | 0.3047 | 5 | 0 | 20 | 47.25 |
CC1CC(C)(NN=CC=O)S1(=O)=O | CC1CC(C)(NN=CC=O)S1(=O)=O | true | CCCCCC1(C)CC(C)C1(C)C | O=S1(=O)CCC1 | 204.251 | 49.0955 | -0.3161 | 5 | 1 | 25 | 75.6 |
NC1=NC2=C(S1)C(=O)C(=C)OC=N2 | C=C1OC=Nc2nc(N)sc2C1=O | false | CC1CC2CCCC(C)C(C)C2C1 | C=C1OC=Nc2ncsc2C1=O | 195.203 | 49.2339 | 1.1117 | 6 | 1 | 18 | 77.57 |
O=S1(=O)NN2C=CC(N3CC3)=C2N1 | O=S1(=O)Nc2c(N3CC3)ccn2N1 | false | CC1(C)CC2CCC(C3CC3)C2C1 | O=S1(=O)Nc2c(N3CC3)ccn2N1 | 200.223 | 48.5482 | -0.4781 | 4 | 2 | 21 | 66.14 |
COCC1=C(SN=C1)C(C)CC#N | COCc1cnsc1C(C)CC#N | false | CCCC(C)C1CCCC1CCC | c1cnsc1 | 196.275 | 51.472 | 2.30668 | 4 | 0 | 25 | 45.91 |
CC1=CNC(C2CC=CCN2)=C1Cl | Cc1c[nH]c(C2CC=CCN2)c1Cl | false | CC1CCC(C2CCCCC2)C1C | C1=CCC(c2ccc[nH]2)NC1 | 196.681 | 55.0404 | 2.56712 | 1 | 2 | 26 | 27.82 |
CC12C(CC1=O)CC1=NSC(=O)N21 | CC12C(=O)CC1Cc1nsc(=O)n12 | false | CC1CCC2CC3CC(C)C3(C)C12 | O=C1CC2Cc3nsc(=O)n3C12 | 196.231 | 46.84 | 0.1651 | 5 | 0 | 21 | 51.96 |
CC12COCC11OS(=O)(=O)C(O)C21 | CC12COCC13OS(=O)(=O)C(O)C23 | false | CC1C2C3(C)CCCC23CC1(C)C | O=S1(=O)CC2C3COCC32O1 | 206.219 | 41.1586 | -0.9301 | 5 | 1 | 23 | 72.83 |
CN1N2OCOC=CC2=C(Cl)C1=N | Cn1c(=N)c(Cl)c2n1OCOC=C2 | false | CC1C(C)C2CCCCCC2C1C | N=c1cc2n([nH]1)OCOC=C2 | 201.613 | 45.8337 | 0.34647 | 5 | 1 | 21 | 52.17 |
CN1NC2=C(CNC1=O)C=C(N)S2 | CN1Nc2sc(N)cc2CNC1=O | false | CC1CC2CCC(C)C(C)CC2C1 | O=C1NCc2ccsc2NN1 | 198.251 | 52.3528 | 0.8122 | 4 | 3 | 23 | 70.39 |
CC#CC1CC11CN(N=C1)C(N)=S | CC#CC1CC12C=NN(C(N)=S)C2 | false | CCCC1CC12CCC(C(C)C)C2 | C1=NNCC12CC2 | 193.275 | 55.9734 | 0.561 | 2 | 1 | 24 | 41.62 |
CC(NC(N)=S)C#CC(C)=CC#N | CC(C#CC(C)NC(N)=S)=CC#N | false | CCCC(C)CCC(C)CC(C)C | 193.275 | 56.5291 | 0.68138 | 2 | 2 | 24 | 61.84 | |
CC1N2C(C(O)CC2C=C)S1(=O)=O | C=CC1CC(O)C2N1C(C)S2(=O)=O | false | CCC1CC(C)C2C1C(C)C2(C)C | O=S1(=O)CN2CCCC21 | 203.263 | 48.6176 | -0.2919 | 4 | 1 | 26 | 57.61 |
CCC(=N)NOC(C)S(=O)(=O)NC | CCC(=N)NOC(C)S(=O)(=O)NC | true | CCC(C)CCC(C)C(C)(C)CC | 209.271 | 49.6799 | -0.20993 | 4 | 3 | 28 | 91.28 | |
NNC=CC1=CC2=NSC=C2C=C1 | NNC=Cc1ccc2csnc2c1 | false | CCCCC1CCC2CCCC2C1 | c1ccc2nscc2c1 | 191.259 | 55.9771 | 1.7303 | 4 | 2 | 22 | 50.94 |
ClC1=CNC2=C1OS(=O)(=O)NC=C2 | O=S1(=O)NC=Cc2[nH]cc(Cl)c2O1 | false | CC1CCC2CCCC(C)(C)CC12 | O=S1(=O)NC=Cc2[nH]ccc2O1 | 220.637 | 47.5202 | 0.8656 | 3 | 2 | 18 | 71.19 |
NCC1NN=C(CNS1(=O)=O)C=C | C=CC1=NNC(CN)S(=O)(=O)NC1 | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)CNN=CCN1 | 204.255 | 50.5326 | -1.6642 | 5 | 3 | 25 | 96.58 |
CC12CC(C1)S(=O)(=O)CN=CNO2 | CC12CC(C1)S(=O)(=O)CN=CNO2 | true | CC12CCCCCC(C)(C)C(C1)C2 | O=S1(=O)CN=CNOC2CC1C2 | 204.251 | 47.9265 | -0.1571 | 5 | 1 | 25 | 67.76 |
CON=C1C=C(CO)C(Cl)=CN1O | CON=c1cc(CO)c(Cl)cn1O | false | CCCC1CC(CC)C(C)CC1C | N=c1cccc[nH]1 | 204.613 | 45.1213 | 0.3332 | 5 | 2 | 22 | 66.98 |
NC1C2OC3=C(CO)SC(=O)N3C12 | NC1C2Oc3c(CO)sc(=O)n3C12 | false | CCC1CC(C)C2C1CC1C(C)C12 | O=c1scc2n1C1CC1O2 | 200.219 | 45.9302 | -0.9549 | 6 | 2 | 21 | 77.48 |
OCC1CCNC2=C(CC1)SN=C2 | OCC1CCNc2cnsc2CC1 | false | CCC1CCCC2CCCC2CC1 | c1nsc2c1NCCCCC2 | 198.291 | 54.1175 | 1.4998 | 4 | 2 | 27 | 45.15 |
CC1C2C(=O)NC(=S)N(O)C12C=C | C=CC12C(C)C1C(=O)NC(=S)N2O | false | CCC12C(C)C(C)CC(C)C1C2C | O=C1NC(=S)NC2CC12 | 198.247 | 49.9482 | 0.283 | 3 | 2 | 23 | 52.57 |
C(C1CO1)C1=C2C=NN=CC2=CS1 | c1nncc2c(CC3CO3)scc12 | false | C1CCC2C(C1)CCC2CC1CC1 | c1nncc2c(CC3CO3)scc12 | 192.243 | 50.859 | 1.6326 | 4 | 0 | 21 | 38.31 |
OCC1(O)COC=CC2=C1N=NS2 | OCC1(O)COC=Cc2snnc21 | false | CCC1(C)CCCCC2CCCC21 | C1=Cc2snnc2CCO1 | 200.219 | 45.8776 | -0.2811 | 6 | 2 | 21 | 75.47 |
OCCN=C1SN=C2N1NCC2=C | C=C1CNn2c1nsc2=NCCO | false | CCCCC1CCC2C(C)CCC12 | C=C1CNn2c1nsc2=N | 198.251 | 50.8815 | -0.5921 | 6 | 2 | 23 | 62.44 |
CN1C(O)=CC=C1NCS(N)(=O)=O | Cn1c(O)ccc1NCS(N)(=O)=O | false | CC1CCC(CCC(C)(C)C)C1C | c1cc[nH]c1 | 205.239 | 48.6747 | -0.6114 | 5 | 3 | 24 | 97.35 |
CC1CC(O)C=CC(=O)S(=O)(=O)O1 | CC1CC(O)C=CC(=O)S(=O)(=O)O1 | true | CC1CCC(C)C(C)(C)CC(C)C1 | O=C1C=CCCCOS1(=O)=O | 206.219 | 44.2376 | -0.4313 | 5 | 1 | 23 | 80.67 |
ClC1=C(NC2=C1C=NN=CO2)C#C | C#Cc1[nH]c2c(c1Cl)C=NN=CO2 | false | CCC1CC2CCCCCC2C1C | C1=NN=Cc2cc[nH]c2O1 | 193.593 | 50.4517 | 1.404 | 3 | 1 | 17 | 49.74 |
CC1CC2C1CONC(=S)N2C=C | C=CN1C(=S)NOCC2C(C)CC21 | false | CCC1C(C)CCCC2C(C)CC12 | S=C1NOCC2CCC2N1 | 198.291 | 54.7807 | 1.2762 | 2 | 1 | 27 | 24.5 |
CC1CC2OS(=O)(=O)C2CC11CC1 | CC1CC2OS(=O)(=O)C2CC12CC2 | false | CC1CC2CC(C)(C)C2CC12CC2 | O=S1(=O)OC2CCC3(CC3)CC21 | 202.275 | 47.6458 | 1.2937 | 3 | 0 | 27 | 43.37 |
CC1NCC1CC1=NS(=O)(=O)C=N1 | CC1NCC1CC1=NS(=O)(=O)C=N1 | true | CC1CCC1CC1CCC(C)(C)C1 | O=S1(=O)C=NC(CC2CNC2)=N1 | 201.251 | 50.4185 | -0.2454 | 4 | 1 | 24 | 70.89 |
CC(CC1=C(Cl)C=CO1)(C=O)C#C | C#CC(C)(C=O)Cc1occc1Cl | false | CCC(C)(CC)CC1CCCC1C | c1ccoc1 | 196.633 | 50.426 | 2.3139 | 2 | 0 | 22 | 30.21 |
CCCC(C)OC1=C(N)OC=C1Cl | CCCC(C)Oc1c(Cl)coc1N | false | CCCC(C)CC1C(C)CCC1C | c1ccoc1 | 203.669 | 53.1284 | 3.0826 | 3 | 1 | 27 | 48.39 |
NC1CC1NN(CC1CO1)C(N)=S | NC(=S)N(CC1CO1)NC1CC1N | false | CC(C)C(CC1CC1)CC1CC1C | C1CC1NNCC1CO1 | 202.283 | 52.7475 | -1.465 | 4 | 3 | 27 | 79.84 |
OC1CC2(CCN2)C(=N)NS1(=O)=O | N=C1NS(=O)(=O)C(O)CC12CCN2 | false | CC1CC2(CCC2)C(C)CC1(C)C | N=C1NS(=O)(=O)CCC12CCN2 | 205.239 | 45.7567 | -1.66273 | 5 | 4 | 24 | 102.28 |
OC(C#CC=O)C#CS(=O)(=O)C#C | C#CS(=O)(=O)C#CC(O)C#CC=O | false | CCCCC(C)CCC(C)(C)CC | 196.183 | 45.3756 | -1.484 | 4 | 1 | 17 | 71.44 | |
CC1=NC=NC(C2CC2C#C)=C1Cl | C#CC1CC1c1ncnc(C)c1Cl | false | CCC1CC1C1CCCC(C)C1C | c1cc(C2CC2)ncn1 | 192.649 | 51.46 | 2.17512 | 2 | 0 | 22 | 25.78 |
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